Summary

IMPPAT Phytochemical identifier: IMPHY001290

Phytochemical name: Ohchinolide A

Synonymous chemical names:
ohchinolide a

External chemical identifiers:
CID:44584371, ChEMBL:CHEMBL452907, ZINC:ZINC000049841416

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC(=O)O[C@@H]4C(=C(C)[C@@H](C4)c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)OC(=O)c1ccccc1)C

InChI:
InChI=1S/C37H42O10/c1-19-24(23-12-13-42-17-23)14-25-30(19)37(6)26(15-29(40)46-25)36(5)28(45-21(3)39)16-27(44-20(2)38)35(4)18-43-31(32(35)36)33(37)47-34(41)22-10-8-7-9-11-22/h7-13,17,24-28,31-33H,14-16,18H2,1-6H3/t24-,25+,26-,27-,28+,31-,32+,33-,35-,36+,37-/m1/s1

InChIKey:
ASXOZSKFUKLCDP-SDSCJSQRSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@@]6C)[C@H]CC=O)O[C@@H]C=CC)[C@@H]C5)cccoc5)))))))[C@]7C)[C@@H][C@@H]%11OC%14)))OC=O)cccccc6))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCCC4COC(C(OC(=O)c5ccccc5)C2C2=CC(c5ccoc5)CC2O1)C43

Scaffold Graph/Node level:
OC1CC2C3CCCC4COC(C(OC(O)C5CCCCC5)C2C2CC(C5CCOC5)CC2O1)C43

Scaffold Graph level:
CC1CC2CC(C3CCCC3)CC2C2C(C1)C1CCCC3CCC(C2CC(C)C2CCCCC2)C31

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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: 2.69

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Chemical structure download