Summary

IMPPAT Phytochemical identifier: IMPHY016091

Phytochemical name: Neoabietinol

Synonymous chemical names:
(neo) abietol, neoabietol

External chemical identifiers:
CID:443476, ChEBI:29654

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Chemical structure information

SMILES:
OC[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=C(C)C)CC[C@H]21)C

InChI:
InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1

InChIKey:
MUBMRBNHMHINMF-LWYYNNOASA-N

DeepSMILES:
OC[C@]C)CCC[C@][C@H]6CCC=CC=CC)C))CC[C@H]%106)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=C2CCC3CCCCC3C2CC1

Scaffold Graph/Node level:
CC1CCC2C(CCC3CCCCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3CCCCC32)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: Abietane diterpenoids, Podocarpane diterpenoids

NP-Likeness score: 3.112

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Chemical structure download