Summary

IMPPAT Phytochemical identifier: IMPHY011178

Phytochemical name: Swietenin D

Synonymous chemical names:
swietenin d

External chemical identifiers:
CID:23259002, ZINC:ZINC000197293965

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Chemical structure information

SMILES:
COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C(=C)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/C31H38O9/c1-15(2)27(35)40-26-18-12-17-19(31(6,24(18)34)23(29(26,3)4)22(33)28(36)37-7)8-10-30(5)20(17)13-21(32)39-25(30)16-9-11-38-14-16/h9,11-12,14,18-20,22-23,25-26,33H,1,8,10,13H2,2-7H3/t18-,19+,20+,22-,23+,25+,26-,30-,31-/m1/s1

InChIKey:
VQIHLSVRJTYSPL-IUFUNHPJSA-N

DeepSMILES:
COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)C=C)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:
C=C(C)C(=O)OC, 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: 2.813

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Chemical structure download