Summary

IMPPAT Phytochemical identifier: IMPHY006603

Phytochemical name: samaderine C

Synonymous chemical names:
samaderine c

External chemical identifiers:
CID:70697767, ChEMBL:CHEMBL2270646, ChEBI:66160, ZINC:ZINC000096085512, FDASRS:FBI7IEU05A

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C[C@@H]3[C@]([C@H]1[C@H]2O)(C)[C@H](O)[C@H](C=C3C)O)C

InChI:
InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8-9,11-15,20,22-23H,5-6H2,1-3H3/t8-,9-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1

InChIKey:
PDGZDUYWUXJXRO-ANPVQLFHSA-N

DeepSMILES:
O=CO[C@@H][C@@][C@H]5[C@]CO5))C=O)C[C@@H][C@][C@H]6[C@H]%10O)))C)[C@H]O)[C@H]C=C6C)))O)))))))))C

Functional groups:
CC(C)=CC, CC(C)=O, CO, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC3C4CCC=CC4CC(=O)C34COC2C14

Scaffold Graph/Node level:
OC1OC2CC3C4CCCCC4CC(O)C34COC2C14

Scaffold Graph level:
CC1CC2CC3C4CCCCC4CC(C)C34CCC2C14

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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: 3.807

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Chemical structure download