Summary

IMPPAT Phytochemical identifier: IMPHY011159

Phytochemical name: Umzbfwhmygdvso-qkrmmfofsa-

Synonymous chemical names:
swietenin f

External chemical identifiers:
CID:23259004, ZINC:ZINC000197294001

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Chemical structure information

SMILES:
COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)[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/C34H38O9/c1-32(2)26(25(36)31(39)40-5)34(4)22-11-13-33(3)23(16-24(35)42-28(33)19-12-14-41-17-19)20(22)15-21(27(34)37)29(32)43-30(38)18-9-7-6-8-10-18/h6-10,12,14-15,17,21-23,25-26,28-29,36H,11,13,16H2,1-5H3/t21-,22+,23+,25-,26+,28+,29-,33-,34-/m1/s1

InChIKey:
UMZBFWHMYGDVSO-QKRMMFOFSA-N

DeepSMILES:
COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)cccccc6))))))))[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, cC(=O)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3=CC4C(=O)C(CCC4OC(=O)c4ccccc4)C3CCC2C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C3CC4C(OC(O)C5CCCCC5)CCC(C4O)C3CCC2C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCC(CC(C)C5CCCCC5)C(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: 2.396

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Chemical structure download