Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008329

Phytochemical name: 8-[(10R,13S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

Synonymous chemical names:
Withametelin, withametelin, withametelin (daturilin)

External chemical identifiers:
CID:CID_364746

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Chemical structure information

SMILES:
O=C1OC2CC(C1=C)(C)OCC2[C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)C=CC2

InChI:
InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18?,19?,20?,21-,22?,23?,26+,27?,28+/m1/s1

InChIKey:
QUGZOXCXHGEACS-BDQUCQQCSA-N

DeepSMILES:
O=COCCCC6=C))C)OCC6[C@H]CCC[C@]5C)CCCC6CC=C[C@]6C)C=O)C=CC6

Functional groups:
C=C(C)C(=O)OC, COC, CC=C(C)C, CC=CC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC1OCC2C1CCC2C3CC=C4CC=CC(=O)C4C3CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CCC2CCCC(O)C21

Scaffold Graph level:
CC1CC2CC(CCC2C2CCC3C2CCC2C3CCC3CCCC(C)C32)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: 3.232

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Chemical structure download