Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018089

Phytochemical name: Trans-labda-8(17),12-diene-15-ol-16-al

Synonymous chemical names:
trans-Labda-8(17),12-diene-15-ol-16-al

Chemical structure information

SMILES:
CCC/C(=C\C[C@@]1(C)C(=C)CC[C@@]2(C1(C)CCCC2(C)C)C)/C=C

InChI:
InChI=1S/C24H40/c1-9-12-20(10-2)14-17-22(6)19(3)13-18-23(7)21(4,5)15-11-16-24(22,23)8/h10,14H,2-3,9,11-13,15-18H2,1,4-8H3/b20-14-/t22-,23-,24?/m0/s1

InChIKey:
QKOFQGRQRFFQRS-DTISQPJNSA-N

DeepSMILES:
CCC/C=C\C[C@@]C)C=C)CC[C@@]C6C)CCCC6C)C))))))C))))))))/C=C

Functional groups:
C=C/C(C)=C/C, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 1.963

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Chemical structure download