Summary

IMPPAT Phytochemical identifier: IMPHY015878

Phytochemical name: Palustradiene

Synonymous chemical names:
palustradiene+

External chemical identifiers:
CID:443473, ChEBI:29659, SureChEMBL:SCHEMBL21683296

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Chemical structure information

SMILES:
CC(C1=CC2=C(CC1)[C@@]1(C)CCCC([C@@H]1CC2)(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/h13-14,18H,6-12H2,1-5H3/t18-,20+/m0/s1

InChIKey:
KEQXEEMBFONZBL-AZUAARDMSA-N

DeepSMILES:
CCC=CC=CCC6))[C@@]C)CCCC[C@@H]6CC%10)))C)C))))))))))C

Functional groups:
CC1=CC(C)=C(C)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=C(CC1)C1CCCCC1CC2

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: Abietane diterpenoids

NP-Likeness score: 2.995

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Chemical structure download