Summary

IMPPAT Phytochemical identifier: IMPHY005610

Phytochemical name: Allamandin

Synonymous chemical names:
allamandin

External chemical identifiers:
CID:5281540, ChEBI:2592, ZINC:ZINC000004098331

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Chemical structure information

SMILES:
COC(=O)[C@@H]1[C@@H](O)O[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/C)/[C@@H]1O2

InChI:
InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1

InChIKey:
UEOKCUGZTJHPBW-AAKUPCIZSA-N

DeepSMILES:
COC=O)[C@@H][C@@H]O)O[C@H][C@H][C@@H]6C=C[C@]5OC=O)/C=C/C))/[C@@H]5O%11

Functional groups:
C/C=C1CCOC1=O, CC=CC, COC(C)=O, CO[C@H](C)O[C@@H](C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC23C=CC4CCOC(OC12)C43

Scaffold Graph/Node level:
CC1C(O)OC23CCC4CCOC(OC12)C43

Scaffold Graph level:
CC1CC23CCC4CCCC(CC2C1C)C43

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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: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 3.094

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Chemical structure download