Summary

IMPPAT Phytochemical identifier: IMPHY002856

Phytochemical name: Jasmolactone A

Synonymous chemical names:
jasmolactone a

External chemical identifiers:
CID:14488033, ChEMBL:CHEMBL482595, ZINC:ZINC000040938863

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC(=O)OC[C@H]2OCCc1ccc(c(c1)O)O)O

InChI:
InChI=1S/C19H22O9/c1-25-18(23)12-8-28-19(24)17-11(12)7-16(22)27-9-15(17)26-5-4-10-2-3-13(20)14(21)6-10/h2-3,6,8,11,15,17,19-21,24H,4-5,7,9H2,1H3/t11-,15-,17+,19-/m1/s1

InChIKey:
NPXNCEUATMBJHB-XIANHYIHSA-N

DeepSMILES:
COC=O)C=CO[C@H][C@H][C@@H]6CC=O)OC[C@H]7OCCcccccc6)O))O)))))))))))))))O

Functional groups:
COC, COC(=O)C1=CO[C@@H](O)CC1, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C=COCC2C(OCCc2ccccc2)CO1

Scaffold Graph/Node level:
OC1CC2CCOCC2C(OCCC2CCCCC2)CO1

Scaffold Graph level:
CC1CCC(CCCC2CCCCC2)C2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Tyrosols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 2.142

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Chemical structure download