Summary

IMPPAT Phytochemical identifier: IMPHY006076

Phytochemical name: Chaparrinone

Synonymous chemical names:
chaparrinone

External chemical identifiers:
CID:73154, ChEMBL:CHEMBL472016, ChEBI:3578, ZINC:ZINC000004097779, SureChEMBL:SCHEMBL1276897

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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@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C)O)C

InChI:
InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1

InChIKey:
VLYMLZRDCSQUQF-RZUZYEBMSA-N

DeepSMILES:
O=CO[C@@H]C[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)[C@@H]C)[C@H][C@@]6OC7))O))O))))))C))O))))C

Functional groups:
CC(=O)OC, CC(C)=CC(C)=O, CO, CO[C@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC3OC(=O)CC4CCC5OCC43C5C2C1

Scaffold Graph/Node level:
OC1CCC2CC3OC(O)CC4CCC5OCC43C5C2C1

Scaffold Graph level:
CC1CCC2CC3CC(C)CC4CCC5CCC43C5C2C1

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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: 4.094

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Chemical structure download