Summary
IMPPAT Phytochemical identifier: IMPHY012488
Phytochemical name: Withaperuvin
Synonymous chemical names:withaperuvin
External chemical identifiers:CID:333470, ChEMBL:CHEMBL1984607, ZINC:ZINC000073330915
Chemical structure information
SMILES:
CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@]2([C@]1(C)C(=O)C=C[C@@H]2O)O)O)O)(O)CInChI:
InChI=1S/C28H40O9/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-20(31)28(36)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30-31,33-36H,8-13H2,1-5H3/t16-,17+,19-,20-,21+,23-,24-,25-,26+,27-,28+/m0/s1InChIKey:
XLUKITCTLVOOAW-VQDSAXESSA-NDeepSMILES:
CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O))O))))))))O)))))O)CFunctional groups:
CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroid lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Ergostane steroids
NP-Likeness score: 3.349
Chemical structure download