Summary

IMPPAT Phytochemical identifier: IMPHY015856

Phytochemical name: Neoabietadiene

Synonymous chemical names:
neoabietadiene+++

External chemical identifiers:
CID:443472, ChEBI:29651, SureChEMBL:SCHEMBL21683371

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Chemical structure information

SMILES:
CC(=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C

InChI:
InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1

InChIKey:
MRRHSEMHYVQUFK-CMKODMSKSA-N

DeepSMILES:
CC=CCC[C@H]C=C6)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C

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

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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: 2.997

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Chemical structure download