Summary

IMPPAT Phytochemical identifier: IMPHY002267

Phytochemical name: Citrullonol

Synonymous chemical names:
citrullonol

External chemical identifiers:
CID:101306940

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Chemical structure information

SMILES:
CC(=C)C1CC=C(C2=C1C[C@@]1([C@]2(C)CC(=O)[C@H]2[C@H]1CC=C1[C@]2(C)CCC(C1(C)C)O)C)C

InChI:
InChI=1S/C30H42O2/c1-17(2)19-10-9-18(3)25-20(19)15-29(7)21-11-12-23-27(4,5)24(32)13-14-28(23,6)26(21)22(31)16-30(25,29)8/h9,12,19,21,24,26,32H,1,10-11,13-16H2,2-8H3/t19?,21-,24?,26-,28+,29+,30-/m1/s1

InChIKey:
VFAMAEHGMCJTGJ-ULPRVXMNSA-N

DeepSMILES:
CC=C)CCC=CC=C6C[C@@][C@]5C)CC=O)[C@H][C@H]6CC=C[C@]6C)CCCC6C)C))O)))))))))))))C)))))C

Functional groups:
C=C(C)C, CC(C)=O, CC1=CCCC(C)=C1C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3=C(CCC=C3)CC2C2CC=C3CCCCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CC2C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CC2C2CCC3CCCCC3C12

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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: 2.408

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Chemical structure download