Summary

IMPPAT Phytochemical identifier: IMPHY001347

Phytochemical name: Cordifolide A

Synonymous chemical names:
cordifolide

External chemical identifiers:
CID:102451916, ZINC:ZINC000169663472

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCS[C@H]2CC[C@@H]3[C@@]4([C@@]2(O)C(=O)O[C@H]4C[C@@H]2[C@@]3(C)C[C@H](OC2=O)c2cocc2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H38O12S/c1-26-10-15(13-5-6-36-12-13)38-23(33)14(26)9-18-27(2)17(26)3-4-19(28(27,35)25(34)40-18)41-8-7-37-24-22(32)21(31)20(30)16(11-29)39-24/h5-6,12,14-22,24,29-32,35H,3-4,7-11H2,1-2H3/t14-,15-,16+,17-,18-,19-,20+,21-,22+,24+,26+,27-,28-/m0/s1

InChIKey:
VLSGMHUNRVEKPV-YLFXFDEASA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCS[C@H]CC[C@@H][C@@][C@@]6O)C=O)O[C@H]5C[C@@H][C@@]9C)C[C@H]OC6=O)))ccocc5))))))))))))))C))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(C)=O, CO[C@@H](C)OC, CSC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3C(SCCOC4CCCCO4)CCC2C13

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CC1OC(O)C3C(SCCOC4CCCCO4)CCC2C13

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CC1CC(C)C3C(CCCCC4CCCCC4)CCC2C13

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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: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.814

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Chemical structure download