Summary

IMPPAT Phytochemical identifier: IMPHY005780

Phytochemical name: 7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde

Synonymous chemical names:
coronarin b

External chemical identifiers:
CID:20055834, MolPort-035-705-913

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Chemical structure information

SMILES:
O=CC1=CC(OOC(C1)O)[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI:
InChI=1S/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3/t15?,16-,17?,18+,20-/m0/s1

InChIKey:
FTQNGEYQJGYGFY-BRMFVYFYSA-N

DeepSMILES:
O=CC=CCOOCC7)O))))[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C

Functional groups:
C=C(C)C, CC=C(C)C=O, COOC(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1C1C=CCCOO1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1C1CCCCOO1

Scaffold Graph level:
CC1CCC2CCCCC2C1C1CCCCCC1

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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: Labdane diterpenoids

NP-Likeness score: 3.509

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Chemical structure download