Summary

IMPPAT Phytochemical identifier: IMPHY007517

Phytochemical name: Labdane

Synonymous chemical names:
labdane, labdanes

External chemical identifiers:
CID:9548711, ChEMBL:CHEMBL1087749, ChEBI:36505, ZINC:ZINC000049052497, SureChEMBL:SCHEMBL333223

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Chemical structure information

SMILES:
CC[C@H](CC[C@H]1[C@@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C

InChI:
InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1

InChIKey:
LEWJAHURGICVRE-AISVETHESA-N

DeepSMILES:
CC[C@H]CC[C@H][C@@H]C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: 2.675

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Chemical structure download