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Cyclo[Gly-Gly-Dl-Val-Dl-Leu-Dl-Ser-Dl-Tyr-Dl-Tyr-Dl-Tyr-Dl-Pro]

Basic information

CPKB ID CP01580
IUPAC Name
12-(hydroxymethyl)-3,6,9-tris[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-no
Source

Annona squamosa [Division : Plants and Fungi]

Taxonomy :301693 (Viridiplantae-Streptophyta-Magnoliales-Magnoliopsida-Annonaceae Annona)  

Wikipedia: Annona squamosa

PubChem  

Information

Cyclo[Gly-Gly-DL-Val-DL-Leu-DL-Ser-DL-Tyr-DL-Tyr-DL-Tyr-DL-Pro] is a natural product found in Annona squamosa with data available.

PubChem|73194488  

Legend

Structure

Download structure
2D img
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similarity structure
Molecular Formula

C50H65N9O13
Molecular Weight 999.4701831 g/mol
SMILES

RUN SEA Predictions

 CC(C)CC1NC(=O)C(C(C)C)NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC1=O  

PubChem|73194488
InChI
InChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28,35-40,43,60-63H,5-6,19-26H2,1-4H3,(H,51,64)(H,52,70)(H,53,67)(H,54,69)(H,55,71)(H,56,68)(H,57,66)(H,58,65)  
InChIKey
UJEMFVIJLNQIEH-RGFBNTHNNA-N
2D Structure
PubChem|73194488

Sequence

Graph alignment
Local alignment
IUPAC Condensed
cyclo[Gly-Gly-DL-Val-DL-Leu-DL-Ser-DL-Tyr-DL-Tyr-DL-Tyr-DL-Pro]  

PubChem|73194488
Amino acid chain
Gly(1)--Gly--DL-Val--DL-Leu--DL-Ser--DL-Tyr--DL-Tyr--DL-Tyr--DL-Pro(1)  

CyclicPepedia|PP
Graph representation
Gly,Gly,DL-Val,DL-Leu,DL-Ser,DL-Tyr,DL-Tyr,DL-Tyr,DL-Pro @0,8  

CyclicPepedia|PP
One letter code from Structure
GVLSYYYPG  

CyclicPepedia|Struct2seq
Amino acid chain from Structure
Leu(1)--Ser--Tyr--Tyr--Tyr--Pro--Gly--Gly--Val(1)  

CyclicPepedia|Struct2seq
Description of the conversion sequence The one letter code and Amino acid chain derived from the structural transformation may be inconsistent, with the Amino acid chain containing Essential Amino acid and the one letter code not.
svg Image

PubChem|73194488

Chemical and Physical Properties

CyclicPepedia|Struc2Seq + PP

Structure Properties

Property Name Property Value
Exact Mass 999.4701831
Number of Rings 5.0
Complexity 0.5
XlogP3 AA -1.3285
Heavy Atom Count 72.0
Hydrogen Bond Donor Count 12.0
Hydrogen Bond Acceptor Count 13.0
Rotatable Bond Count 10.0
Property Name Property Value
Formal Charge 0.0
Refractivity 259.1498
Rule_of_Five 0.0
Number of Atoms 72.0
Topological Polar Surface Area 334.03
Refractivity 259.1498
Veber Rule 0.0
Ghose Filter 0.0
Property Name Property Value
RDKit Fingerprint
01000010101000100100100011011000110000100111010000101010000001100110101111101100100110010010110010000101000001001010001000110010010001001000110100001111000110010100001010100110100110011111100100100100101001001000000100000000010100000101011110001110011100101111000110001000000010001001100000000010011010011010101111000001010100000010111011010110101000000010011000000001000010000000001000000010010100000100000110001100000010000000101000111011110011100000000100010110111000010000000000001010001010010100100000101100110001100100111110010101100110100100100010010110001000000110010010000001000010111100101000110001101010011000100000001011100100110100000011100110000001000110001010000000010101011100011100010010100101100000000100100011001001011001100010001010001110101010001110010010000001100001001010001000001000001000100000001001111010110000010011101101011000110010011101100001010100000100111000000011001101000010111000010110011110011010000001011110101000001010011101010000011000010100001010000001010100000000000000101101001111110011110110001011100000001010000000001110101001100001000001001001110110000001001101010010000000101000000110001001010000000100101000001000101110100110101111001001010010001110000001001000100101001101010011100000011100110111010010010000100101000110001000100000100000110000110001001001011010100001000001100011100001000011111110000001010110110011010000010000100101011000001000000101100101001100000001000101100011001000011011111110001101001011001100000110010000100001110000111111011001000000100100100111000011100000001000010000011110100100010010100000000110100111001001010101100010000001000010100001000000100010110000000100000000100010010010000001000011000100101010000101000010010001011110100100100101000001010110001000100000100011011001010101010010010110100010000000100001010110000000000011111101101100000010110010011110100111110011000000100000000000110011100000010000001101101100000100101101000001010010010101010010000111110110000011011001011011001000000011001001100110000101001000100010010000000011101110000100100000111000000011
Morgan Fingerprint
0100110000100000000000000000100001000000000000000000000000000000010000000000000010000000001000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000001000001000000001000000100000000000000100000000000000000000000000000100001100000000000100000000100010000001000000000000010000100000000100000010000000000000000000000000000000000000000000000000000000000000000000000000001001000010000010000000001010000000000000000000000010000000001000000000010001000000000001010000000000000000000000000000010000000000000000000000000010000000000000000000000000000000000000000000000000000000100000000000000010000000000000010000000000000000001000000000100100000000000000000000000000001000100000000000000100000000100000000000000000000000000000000000000000000000000001000100000000000100000000000000000010000001001000000000000000000000000000000000000000000100000000000000000000000000000010000000010000000000000000001001000000000000000000000000000000000000000000000000000000000000010000
MACCS Keys
00000000000000000000000000000000000000000000000000000110000000000000000000100001001101000111100111001000110001110101011011100101110110001111111101111111111111111111110

Sequence Properties

Property Name Property Value
Boman Index -0.779999999999999
Instability 50.0222222222222
Charge -0.00456694326219142
Aliphatic Index 75.5555555555555

Manufacturers

Forecasting tools

Information Source

Reference

Pubmed_ID Title DOI Journal

25045430

 Condom and oral contraceptive use and risk of cervical intraepithelial neoplasia in Australian women 10.3802/jgo.2014.25.3.183.

J Gynecol Oncol

Condom and oral contraceptive use and risk of cervical intraepithelial neoplasia in Australian women

Abstract

  • To assess the association between condom use and oral contraceptive consumption and the risk of cervical intraepithelial neoplasia (CIN). A cross-sectional study was conducted in Perth clinics. A total of 348 women responded to the structured questionnaire. Information sought included demographic and lifestyle characteristics such as the use of condom for contraception, consumption of oral contraceptive, and duration of oral contraceptive usage. Crude and adjusted odds ratio (OR) and associated 95% confidence interval (CI) were calculated using unconditional logistic regression models and reported as estimates of the relative risk. The prevalence of CIN was found to be 15.8%. The duration of oral contraceptive consumption among women with abnormal Papanicolaou (Pap) smear result indicating CIN was significantly shorter than those without abnormal Pap smear result (mean±SD, 5.6±5.2 years vs. 8.2±7.6 years; p=0.002). Comparing to ≤3 years usage, prolonged consumption of oral contraceptive for ≥10 years reduced the risk of CIN (p=0.012). However, use of condom for contraception might not be associated with a reduced risk of CIN after accounting for the effects of confounding factors (adjusted OR, 0.52; 95% CI, 0.05 to 5.11; p=0.577). Use of oral contraceptives, but not condoms, for contraception appeared to be inversely associated with CIN. Prolonged use of oral contraceptive demonstrated its benefits of reducing the risk of CIN.