Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013891

Phytochemical name: Withaminimin

Synonymous chemical names:
withaminimin

External chemical identifiers:
CID:CID_14216306, ChEMBL:CHEMBL3897718, ZINC:ZINC000118913792

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C=C([C@@]2([C@]1(O)[C@@H]1C[C@@H](O)[C@@]3([C@]([C@H]1CC2)(C)C(=O)C=CC3)O)C)[C@@H]([C@H]1CC(=C(C(=O)O1)C)C)C

InChI:
InChI=1S/C30H40O8/c1-15-12-22(38-26(34)16(15)2)17(3)20-14-25(37-18(4)31)30(36)21-13-24(33)29(35)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,33,35-36H,9-13H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1

InChIKey:
REOWXEUUAXLCRM-DTRRUJLXSA-N

DeepSMILES:
CC=O)O[C@H]C=C[C@@][C@]5O)[C@@H]C[C@@H]O)[C@@][C@][C@H]6CC%10)))C)C=O)C=CC6)))))O))))))C))[C@@H][C@H]CC=CC=O)O6))C))C))))C

Functional groups:
CC1=C(C)C(=O)OCC1, CC(=O)OC, CC=C(C)C, CO, CC=CC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2=CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire 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: 3.113

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Chemical structure download