Bioactive Compound Details

BioIDbio1615
NameARDISIAMAMILLOSEDE C
ChEMBL IDCHEMBL426381
Molecular FormulaC53H88O22
Molecular Weight1077.27
Molecular Weight (Monoisotopic)1076.5767
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsArdisiamamillosede C
SmilesC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8C[C@@](C)(CO)CC[C@]8(CO)[C@H](O)C[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InchiInChI=1S/C53H88O22/c1-23-33(59)37(63)40(66)44(69-23)75-43-39(65)35(61)27(19-55)71-47(43)72-28-20-68-46(42(36(28)62)74-45-41(67)38(64)34(60)26(18-54)70-45)73-32-11-12-50(5)29(48(32,2)3)10-13-51(6)30(50)9-8-24-25-16-49(4,21-56)14-15-53(25,22-57)31(58)17-52(24,51)7/h8,23,25-47,54-67H,9-22H2,1-7H3/t23-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,49-,50-,51+,52+,53+/m0/s1
Inchi KeyFUEJSDQPLRTIHO-BVWKTBKYSA-N
Molecular SpeciesNone
Targets5.0
Bioactivities6.0
Np Likeness ScoreNone
Records Key['20', '19']
Records Name['ardisiamamillosede C', '(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(3S,4aR,6aR,6bS,8R,8aS,11S,12aS,14aR,14bR)-8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure