Summary

IMPPAT Phytochemical identifier: IMPHY007913

Phytochemical name: Deoxyflindissone

Synonymous chemical names:
21,23-epoxytirucalla-7,24-diene-3-one, deoxyflindissone

External chemical identifiers:
CID:70698213, ChEBI:70121, ZINC:ZINC000066065896

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Chemical structure information

SMILES:
CC(=C[C@@H]1OC[C@@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C

InChI:
InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21+,22+,23+,25+,28-,29+,30-/m1/s1

InChIKey:
WAGHSYJXJAHWPX-LLUYJYKPSA-N

DeepSMILES:
CC=C[C@@H]OC[C@@H]C5)[C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CC=C3C2CCC2C3CCC2C2CCOC2)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.598

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Chemical structure download