Summary

IMPPAT Phytochemical identifier: IMPHY010224

Phytochemical name: Nimocinol

Synonymous chemical names:
nimocinol

External chemical identifiers:
CID:178770

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]([C@@H]3C1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C

InChI:
InChI=1S/C28H36O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,10-11,13-15,18,20,22-24,31H,7,9,12H2,1-6H3/t18-,20+,22+,23-,24+,26-,27+,28?/m0/s1

InChIKey:
GDMYRVKWBYREMU-SAGQAIRCSA-N

DeepSMILES:
CC=O)O[C@@H][C@H]O)[C@@H][C@][C@@H]C6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)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: 3.607

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Chemical structure download