Bioactive Compound Details

BioIDbio1334
NameORBICULIN C
ChEMBL IDCHEMBL523022
Molecular FormulaC29H34O8
Molecular Weight510.58
Molecular Weight (Monoisotopic)510.2254
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsOrbiculin C
SmilesCC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccccc1
InchiInChI=1S/C29H34O8/c1-17-13-14-22(34-18(2)30)28(5)23(35-26(32)21-12-9-15-33-21)16-20-24(29(17,28)37-27(20,3)4)36-25(31)19-10-7-6-8-11-19/h6-12,15,17,20,22-24H,13-14,16H2,1-5H3/t17-,20-,22+,23+,24-,28+,29-/m1/s1
Inchi KeyBQUOVRXMFSONCN-SHTGXHFHSA-N
Molecular SpeciesNEUTRAL
Targets2.0
Bioactivities4.0
Np Likeness Score1.97
Records Key['2, Orbiculin C']
Records Name['1beta-acetoxy-6alpha-benzoyloxy-9alpha-furoyloxydihydro-beta-agarofuran']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure