Summary

IMPPAT Phytochemical identifier: IMPHY005203

Phytochemical name: Withanolide N

Synonymous chemical names:
17α,27-dihydroxy-1-oxo-20r,22r-witha-2,5,14,24-tetraenolide (withanolide n), withanolide n

External chemical identifiers:
CID:23266147, SureChEMBL:SCHEMBL2231874

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Chemical structure information

SMILES:
OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@@]1(O)CC=C2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)C

InChI:
InChI=1S/C28H36O5/c1-16-14-23(33-25(31)20(16)15-29)17(2)28(32)13-11-21-19-9-8-18-6-5-7-24(30)27(18,4)22(19)10-12-26(21,28)3/h5,7-8,11,17,19,22-23,29,32H,6,9-10,12-15H2,1-4H3/t17-,19+,22+,23-,26+,27+,28+/m1/s1

InChIKey:
FIQAJJNJIBXRNB-ALUBXIJSSA-N

DeepSMILES:
OCC=CC)C[C@@H]OC6=O)))[C@H][C@@]O)CC=C[C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))))))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: 3.505

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Chemical structure download