Summary

IMPPAT Phytochemical identifier: IMPHY005688

Phytochemical name: (1aS,4S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylic acid

Synonymous chemical names:
dodonic acid

External chemical identifiers:
CID:20055932

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Chemical structure information

SMILES:
O[C@H]1C=C[C@@]2([C@]3([C@H]1[C@@](C)(CCc1cocc1)[C@H](C)CC3)C2)C(=O)O

InChI:
InChI=1S/C20H26O4/c1-13-3-8-19-12-20(19,17(22)23)9-5-15(21)16(19)18(13,2)7-4-14-6-10-24-11-14/h5-6,9-11,13,15-16,21H,3-4,7-8,12H2,1-2H3,(H,22,23)/t13-,15+,16-,18+,19+,20+/m1/s1

InChIKey:
OUXWXNAPFVZXLX-LBXNTXCASA-N

DeepSMILES:
O[C@H]C=C[C@@][C@][C@H]6[C@@]C)CCccocc5)))))))[C@H]C)CC6)))))C3))C=O)O

Functional groups:
CC(=O)O, CC=CC, CO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC23CCCC(CCc2ccoc2)C3C1

Scaffold Graph/Node level:
C1CC2CC23CCCC(CCC2CCOC2)C3C1

Scaffold Graph level:
C1CCC(CCC2CCCC34CC3CCCC24)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.502

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Chemical structure download