Summary

IMPPAT Phytochemical identifier: IMPHY010476

Phytochemical name: Withametelin F

Synonymous chemical names:
withametelin f

External chemical identifiers:
CID:71718234, ChEMBL:CHEMBL2333592, ZINC:ZINC000118927106

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Chemical structure information

SMILES:
O=C1O[C@@H]2C[C@](C1=C)(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/C28H36O5/c1-15-24(30)32-21-13-26(15,3)31-14-17(21)19-8-7-18-16-12-23-28(33-23)10-5-6-22(29)27(28,4)20(16)9-11-25(18,19)2/h5-6,16-21,23H,1,7-14H2,2-4H3/t16-,17-,18-,19+,20-,21+,23+,25-,26-,27-,28+/m0/s1

InChIKey:
TWSTVCZSHMUIOQ-ZPRSOMTPSA-N

DeepSMILES:
O=CO[C@@H]C[C@]C6=C))C)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:
C=C(C)C(=O)OC, CC=CC(C)=O, COC, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CC=CC(=O)C13

Scaffold Graph/Node level:
CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CCCC(O)C13

Scaffold Graph level:
CC1CC2CC(CCC2C2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1C

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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: 3.518

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Chemical structure download