Summary

IMPPAT Phytochemical identifier: IMPHY000346

Phytochemical name: Samaderine B

Synonymous chemical names:
samaderine b

External chemical identifiers:
CID:11035822, ChEMBL:CHEMBL2270647, ChEBI:66159, ZINC:ZINC000096085511, FDASRS:OCY7Y83SPV

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Chemical structure information

SMILES:
O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@@H]4[C@@]1(C(=O)C2)CO[C@]34C

InChI:
InChI=1S/C19H22O7/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/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1

InChIKey:
CVLVYBSPYHCGGU-VQXUUFQGSA-N

DeepSMILES:
O=CC=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@@H]OC=O)[C@@H][C@@]7C=O)C%11))CO[C@]85C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC(=O)C34COC5C(CC3C2C1)OC(=O)C54

Scaffold Graph/Node level:
OC1CCC2CC(O)C34COC5C(CC3C2C1)OC(O)C54

Scaffold Graph level:
CC1CCC2CC(C)C34CCC5C(CC(C)C53)CC4C2C1

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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: 3.861

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Chemical structure download