Summary

IMPPAT Phytochemical identifier: IMPHY011142

Phytochemical name: Swietenin E

Synonymous chemical names:
swietenin e

External chemical identifiers:
CID:23259003

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Chemical structure information

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

InChI:
InChI=1S/C32H42O9/c1-8-16(2)28(36)41-27-19-13-18-20(32(6,25(19)35)24(30(27,3)4)23(34)29(37)38-7)9-11-31(5)21(18)14-22(33)40-26(31)17-10-12-39-15-17/h10,12-13,15-16,19-21,23-24,26-27,34H,8-9,11,14H2,1-7H3/t16?,19-,20+,21+,23-,24+,26+,27-,31-,32-/m1/s1

InChIKey:
AKVIKOHFNOZMCC-DTWHZYCVSA-N

DeepSMILES:
COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)CCC))C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H]C6=C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3=CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.698

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Chemical structure download