Summary

IMPPAT Phytochemical identifier: IMPHY006879

Phytochemical name: Repin

Synonymous chemical names:
repin

External chemical identifiers:
CID:14466529, ChEMBL:CHEMBL485807

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Chemical structure information

SMILES:
C=C1C(=O)O[C@H]2[C@H]1[C@H](CC(=C)[C@H]1[C@@H]2[C@]2(OC2)[C@H](C1)O)OC(=O)[C@@]1(C)OC1

InChI:
InChI=1S/C19H22O7/c1-8-4-11(25-17(22)18(3)6-23-18)13-9(2)16(21)26-15(13)14-10(8)5-12(20)19(14)7-24-19/h10-15,20H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18-,19+/m0/s1

InChIKey:
HQZJODBJOBTCPI-BQPPTCRNSA-N

DeepSMILES:
C=CC=O)O[C@H][C@H]5[C@H]CC=C)[C@H][C@@H]7[C@]OC3))[C@H]C5)O)))))))OC=O)[C@@]C)OC3

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC(OC(=O)C2CO2)C2C(=C)C(=O)OC2C2C1CCC21CO1

Scaffold Graph/Node level:
CC1CC(OC(O)C2CO2)C2C(C)C(O)OC2C2C1CCC21CO1

Scaffold Graph level:
CC(CC1CC(C)C2CCC3(CC3)C2C2CC(C)C(C)C12)C1CC1

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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: 3.538

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Chemical structure download