Summary

IMPPAT Phytochemical identifier: IMPHY015796

Phytochemical name: Limocinin

Synonymous chemical names:
limocinin

External chemical identifiers:
CID:14845550

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Chemical structure information

SMILES:
COC1OCC(C1)(O)[C@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@@H](C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)OC(=O)c1ccccc1

InChI:
InChI=1S/C34H44O6/c1-30(2)25-18-27(40-29(36)21-10-8-7-9-11-21)33(5)22-12-13-24(34(37)19-28(38-6)39-20-34)31(22,3)16-14-23(33)32(25,4)17-15-26(30)35/h7-12,15,17,23-25,27-28,37H,13-14,16,18-20H2,1-6H3/t23-,24+,25+,27-,28?,31-,32-,33+,34?/m1/s1

InChIKey:
BWKWJBPOVKXAOA-HZWVKPFWSA-N

DeepSMILES:
COCOCCC5)O)[C@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@@H]C[C@@H][C@]6C)C=CC=O)C6C)C))))))))OC=O)cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(C1)CC(OC(=O)c1ccccc1)C1C3=CCC(C4CCOC4)C3CCC21

Scaffold Graph/Node level:
OC1CCC2C(C1)CC(OC(O)C1CCCCC1)C1C2CCC2C(C3CCOC3)CCC21

Scaffold Graph level:
CC1CCC2C(C1)CC(CC(C)C1CCCCC1)C1C2CCC2C(C3CCCC3)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: 2.77

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Chemical structure download