Summary

IMPPAT Phytochemical identifier: IMPHY006571

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]-5-hydroxyoxolan-2-one

Synonymous chemical names:
coronarin d

External chemical identifiers:
CID:71595339, ChEMBL:CHEMBL4535598, MolPort-035-705-919

---

Chemical structure information

SMILES:
OC1OC(=O)/C(=C/C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1

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

InChIKey:
DYYYQLXAGIXUGM-JQFPLDQISA-N

DeepSMILES:
OCOC=O)/C=C/C[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))/C5

Functional groups:
C/C=C1CC(O)OC1=O, C=C(C)C

---

Molecular scaffolds

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

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

---

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: 3.379

---

Chemical structure download