Summary

IMPPAT Phytochemical identifier: IMPHY009438

Phytochemical name: Withanolide L

Synonymous chemical names:
17α,20-dihydroxy-1-oxo-20s,22r-witha-2,5,14,24-tetraenolide (withanolide l), withanolide l, withanolides l

External chemical identifiers:
CID:179575

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Chemical structure information

SMILES:
CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]1(O)CC=C2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)(O)C

InChI:
InChI=1S/C28H36O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)28(32)14-12-20-19-10-9-18-7-6-8-22(29)26(18,4)21(19)11-13-25(20,28)3/h6,8-9,12,19,21,23,31-32H,7,10-11,13-15H2,1-5H3/t19-,21-,23+,25-,26-,27-,28+/m0/s1

InChIKey:
KVOUREBSNXETJF-UUKUVDNFSA-N

DeepSMILES:
CC=CC)C=O)O[C@H]C6)[C@@][C@@]O)CC=C[C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))))))O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CC=C3C2CCC2C3CC=C3CC=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: 3.455

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Chemical structure download