Summary

IMPPAT Phytochemical identifier: IMPHY015797

Phytochemical name: Limocinol

Synonymous chemical names:
limocinol

External chemical identifiers:
CID:14845542, ZINC:ZINC000255207590

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Chemical structure information

SMILES:
CC(=CCC[C@@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C)C

InChI:
InChI=1S/C30H50O/c1-20(2)11-9-12-21(3)26-24(31)19-30(8)23-13-14-25-27(4,5)16-10-17-28(25,6)22(23)15-18-29(26,30)7/h11,13,21-22,24-26,31H,9-10,12,14-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m0/s1

InChIKey:
DSDWQPFSWIGANC-IPEWHYFASA-N

DeepSMILES:
CC=CCC[C@@H][C@@H][C@@H]O)C[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C)))))C

Functional groups:
CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: 3.628

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Chemical structure download