Summary

IMPPAT Phytochemical identifier: IMPHY017850

Phytochemical name: (2S,4S,4aS)-4-(3-hydroxy-3-methylpent-4-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

Synonymous chemical names:
7-α-hydroxy-manool

External chemical identifiers:
CID:91748731

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Chemical structure information

SMILES:
C=CC(CC[C@H]1C[C@H](O)C(C2[C@@]1(C)CC(=C)CC2)(C)C)(O)C

InChI:
InChI=1S/C20H34O2/c1-7-19(5,22)11-10-15-12-17(21)18(3,4)16-9-8-14(2)13-20(15,16)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16?,17-,19?,20-/m0/s1

InChIKey:
QBGCJSNIPHJJCV-KIUPKQPVSA-N

DeepSMILES:
C=CCCC[C@H]C[C@H]O)CC[C@@]6C)CC=C)CC6))))))C)C)))))))O)C

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

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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

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.949

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Chemical structure download