Summary

IMPPAT Phytochemical identifier: IMPHY013527

Phytochemical name: Murrayenol

Synonymous chemical names:
murrayenol

External chemical identifiers:
CID:73086673, ChEBI:169189

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Chemical structure information

SMILES:
OC1OC(CC1C1CCC2(C1(C)CCC1C2=CCC2C1(C)C=CC(C2(C)C)O)C)C1OC1(C)C

InChI:
InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3

InChIKey:
IXMBCIFWOAKVNY-UHFFFAOYSA-N

DeepSMILES:
OCOCCC5CCCCC5C)CCCC6=CCCC6C)C=CCC6C)C))O)))))))))))))C)))))))COC3C)C

Functional groups:
CC1OC1(C)C, CC=C(C)C, CC=CC, CO, COC(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(CC=C3C2CCC2C3CCC2C2COC(C3CO3)C2)CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C(C3COC(C4CO4)C3)CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C(C3CCC(C4CC4)C3)CCC21

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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: Apotirucallane triterpenoids

NP-Likeness score: 3.359

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Chemical structure download