Summary

IMPPAT Phytochemical identifier: IMPHY002648

Phytochemical name: Withanolide B

Synonymous chemical names:
lycium substance b, withanolide b, withanolides b

External chemical identifiers:
CID:14236711, ChEBI:175627, ZINC:ZINC000095913389, FDASRS:9YU877VU8K, MolPort-046-683-997

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Chemical structure information

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

InChI:
InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1

InChIKey:
ZTEVDTFJUUJBLP-MBMSZCMESA-N

DeepSMILES:
CC=CC)C=O)O[C@H]C6)[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C

Functional groups:
CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, C[C@@H]1O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)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: 3.659

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Chemical structure download