Summary

IMPPAT Phytochemical identifier: IMPHY010117

Phytochemical name: Jasmolin I

Synonymous chemical names:
jasmolin i

External chemical identifiers:
CID:12304687, ChEBI:39113, ZINC:ZINC000030731489, FDASRS:E11IV49HVI, SureChEMBL:SCHEMBL14208324

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Chemical structure information

SMILES:
CC/C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C

InChI:
InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1

InChIKey:
NZKIRHFOLVYKFT-VUMXUWRFSA-N

DeepSMILES:
CC/C=CCC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))C=CC)C

Functional groups:
C/C=CC, CC(C)=CC, CC1=C(C)C(=O)CC1, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(OC(=O)C2CC2)C1

Scaffold Graph/Node level:
OC1CCC(OC(O)C2CC2)C1

Scaffold Graph level:
CC1CCC(CC(C)C2CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Irregular monoterpenoids

NP-Likeness score: 2.096

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Chemical structure download