Summary

IMPPAT Phytochemical identifier: IMPHY001024

Phytochemical name: Acroptilin

Synonymous chemical names:
acroptilin

External chemical identifiers:
CID:442140, ChEBI:2439, ZINC:ZINC000004097986

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Chemical structure information

SMILES:
ClC[C@](C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@H](C2)O)OC1)(O)C

InChI:
InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1

InChIKey:
RFRUYYQMUJRBAN-LKUPFZQBSA-N

DeepSMILES:
ClC[C@]C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@][C@H]C5)O))OC3))))))))))O)C

Functional groups:
C=C(C)C, C=C1CCOC1=O, CCl, CO, COC(C)=O, C[C@@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC(=C)C1CCC3(CO3)C12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2C1CCC21CO1

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCC4(CC4)C32)C1C

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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: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.437

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Chemical structure download