Summary

IMPPAT Phytochemical identifier: IMPHY000596

Phytochemical name: Samaderine E

Synonymous chemical names:
samaderine e, samaderine-e

External chemical identifiers:
CID:10475714, ChEBI:66161, ZINC:ZINC000005440252

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Chemical structure information

SMILES:
O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@](C1)(O)[C@](C)(OC4)[C@H]([C@@H]3O)O)C)O)C

InChI:
InChI=1S/C20H26O8/c1-8-4-10(21)15(24)17(2)9(8)5-11-19-7-27-18(3,16(25)13(23)14(17)19)20(19,26)6-12(22)28-11/h4,9,11,13-16,23-26H,5-7H2,1-3H3/t9-,11+,13+,14+,15+,16-,17-,18+,19+,20+/m0/s1

InChIKey:
MGGPOESVKAWHRB-KZOVRTNRSA-N

DeepSMILES:
O=CO[C@@H]C[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@]C%14)O)[C@]C)OC5))[C@H][C@@H]6O))O))))))C))O))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5

Scaffold Graph/Node level:
OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5

Scaffold Graph level:
CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5

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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: 3.735

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Chemical structure download