Summary

IMPPAT Phytochemical identifier: IMPHY006134

Phytochemical name: Yadanzigan

Synonymous chemical names:
yadanzigan

External chemical identifiers:
CID:76307878, ChEMBL:CHEMBL2228451, ZINC:ZINC000169306216

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@]5([C@@]2([C@@H](C3)OC(=O)[C@@H]5O)CO4)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H38O14/c1-8-4-10(38-22-15(30)14(29)13(28)11(6-27)39-22)18(32)23(2)9(8)5-12-25-7-37-24(3,19(33)16(31)17(23)25)26(25,36)20(34)21(35)40-12/h4,9-20,22,27-34,36H,5-7H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+,17+,18+,19-,20-,22+,23-,24-,25+,26+/m0/s1

InChIKey:
GLBAPTKVDVXEGQ-DCGYBIAKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@H]O)[C@][C@][C@@]6[C@@H]C%10)OC=O)[C@@H]6O)))))CO5)))O))C)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4C5CC(OC6CCCCO6)C=CC5CC(O1)C24CO3

Scaffold Graph/Node level:
OC1CC2C3CCC4C5CC(OC6CCCCO6)CCC5CC(O1)C24CO3

Scaffold Graph level:
CC1CC2CC3CCC(CC4CCCCC4)CC3C3CCC4CCC23C4C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.458

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Chemical structure download