Summary

IMPPAT Phytochemical identifier: IMPHY010465

Phytochemical name: (1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde

Synonymous chemical names:
sandaracopimarinal

External chemical identifiers:
CID:12304199, ZINC:ZINC000085774011

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Chemical structure information

SMILES:
C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C=O

InChI:
InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13-14,16-17H,1,6-12H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1

InChIKey:
JKBKXKTXDKYEOR-VYJAJWGXSA-N

DeepSMILES:
C=C[C@@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)CCC[C@@]6C)C=O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCCCC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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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: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.53

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Chemical structure download