Summary

IMPPAT Phytochemical identifier: IMPHY006757

Phytochemical name: (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

Synonymous chemical names:
isocoronarin d, isocoronarin d [(+)-14β-hydroxyllabda-8(17), 12-dieno-16,15-lactone]

External chemical identifiers:
CID:71550939, MolPort-035-705-922

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Chemical structure information

SMILES:
C=C1CC[C@@H]2[C@]([C@H]1C/C=C/1C(O)COC1=O)(C)CCCC2(C)C

InChI:
InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16?,17-,20+/m0/s1

InChIKey:
WCYYIFXENZTEHA-AIWPHDBSSA-N

DeepSMILES:
C=CCC[C@@H][C@][C@H]6C/C=CCO)COC5=O)))))))))C)CCCC6C)C

Functional groups:
C/C=C1CCOC1=O, C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CC=C1CCOC1=O

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.5

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Chemical structure download