Summary

IMPPAT Phytochemical identifier: IMPHY009119

Phytochemical name: Withafastuosin B

Synonymous chemical names:
withafastuosin b

External chemical identifiers:
CID:101131178, ZINC:ZINC000255261747

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Chemical structure information

SMILES:
OC[C@H]1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=CC3)O2

InChI:
InChI=1S/C28H38O6/c1-25-10-8-19-15(11-23-28(34-23)9-4-5-22(30)27(19,28)3)17(25)6-7-18(25)16-14-32-26(2)12-21(16)33-24(31)20(26)13-29/h4-5,15-21,23,29H,6-14H2,1-3H3/t15-,16-,17-,18+,19-,20-,21+,23+,25-,26+,27-,28+/m0/s1

InChIKey:
QWDKAHZLQWSGKC-SQYCOMFMSA-N

DeepSMILES:
OC[C@H]C=O)O[C@@H]C[C@@]6C)OC[C@H]6[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=CC6)))))O3

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(O1)C(C1CCC3C1CCC1C3CC3OC34CC=CC(=O)C14)CO2

Scaffold Graph/Node level:
OC1CC2CC(O1)C(C1CCC3C1CCC1C3CC3OC34CCCC(O)C14)CO2

Scaffold Graph level:
CC1CC2CCC(C3CCC4C3CCC3C4CC4CC45CCCC(C)C35)C(C1)C2

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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: 3.418

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Chemical structure download