Summary

IMPPAT Phytochemical identifier: IMPHY015363

Phytochemical name: 3-alpha-Hydroxy-manool

Synonymous chemical names:
3- α -hydroxy-manool, 3-α-hydroxy-manool

External chemical identifiers:
CID:91750212, ZINC:ZINC000231213035

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Chemical structure information

SMILES:
C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)(O)C

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

InChIKey:
BPVLHHCARIEPNP-OCBLOMHFSA-N

DeepSMILES:
C=C[C@]CC[C@H]C=C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))))))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: 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: 3.35

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Chemical structure download