Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002239

Phytochemical name: Gymnomitrol

Synonymous chemical names:
Gymnomitrol, (1S,2S,6S,7R,11S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-11-ol

External chemical identifiers:
CID:CID_14109432, ZINC:ZINC000238769222

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Chemical structure information

SMILES:
C=C1CC[C@@]2([C@H]([C@H]1[C@]1(C)CCC[C@]21C)O)C

InChI:
InChI=1S/C15H24O/c1-10-6-9-14(3)12(16)11(10)13(2)7-5-8-15(13,14)4/h11-12,16H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m0/s1

InChIKey:
JKHYQMRSAYOHOA-LXFSFDBISA-N

DeepSMILES:
C=CCC[C@@][C@H][C@H]6[C@]C)CCC[C@]85C)))))))O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC1C1CCCC21

Scaffold Graph/Node level:
CC1CCC2CC1C1CCCC21

Scaffold Graph level:
CC1CCC2CC1C1CCCC21

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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: Sesquiterpenoids

NP Classifier Class: Gymnomitrane sesquiterpenoids

NP-Likeness score: 2.724

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Chemical structure download