Summary

IMPPAT Phytochemical identifier: IMPHY002653

Phytochemical name: Nimbocinol

Synonymous chemical names:
nimbocinol

External chemical identifiers:
CID:13875741, ChEMBL:CHEMBL1774401, ChEBI:67281, ZINC:ZINC000071317135

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Chemical structure information

SMILES:
O=C1C=C2[C@@]([C@@H]1c1ccoc1)(C)CC[C@H]1[C@@]2(C)[C@H](O)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C

InChI:
InChI=1S/C26H32O4/c1-23(2)18-13-21(29)26(5)17(24(18,3)10-7-20(23)28)6-9-25(4)19(26)12-16(27)22(25)15-8-11-30-14-15/h7-8,10-12,14,17-18,21-22,29H,6,9,13H2,1-5H3/t17-,18+,21-,22-,24-,25-,26-/m1/s1

InChIKey:
BAMHPKTZTBFUOH-WWBRISJOSA-N

DeepSMILES:
O=CC=C[C@@][C@@H]5cccoc5))))))C)CC[C@H][C@@]6C)[C@H]O)C[C@@H][C@]6C)C=CC=O)C6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)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: Limonoids

NP-Likeness score: 3.421

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Chemical structure download