Summary

IMPPAT Phytochemical identifier: IMPHY011175

Phytochemical name: Swietenin B

Synonymous chemical names:
swietenin b

External chemical identifiers:
CID:23259000, ZINC:ZINC000197293931

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Chemical structure information

SMILES:
CCC(=O)O[C@@H]1[C@@H]2C=C3[C@@H]([C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)C)CC[C@@]1([C@H]3CC(=O)O[C@H]1c1ccoc1)C

InChI:
InChI=1S/C30H38O9/c1-7-20(31)38-26-17-12-16-18(30(5,24(17)34)23(28(26,2)3)22(33)27(35)36-6)8-10-29(4)19(16)13-21(32)39-25(29)15-9-11-37-14-15/h9,11-12,14,17-19,22-23,25-26,33H,7-8,10,13H2,1-6H3/t17-,18+,19+,22-,23+,25+,26-,29-,30-/m1/s1

InChIKey:
URNHHDHCZWNQPA-JEXNHHEKSA-N

DeepSMILES:
CCC=O)O[C@@H][C@@H]C=C[C@@H][C@@]C6=O))[C@H]C8C)C))[C@H]C=O)OC)))O)))C))CC[C@@][C@H]6CC=O)O[C@H]6cccoc5))))))))))C

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: 2.706

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Chemical structure download