cis-Thujanol

Details

• Internal ID: baef4d2c-4ec2-450f-8e8c-4911458e92a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1R,3R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
• SMILES (Canonical): CC1C2CC2(CC1O)C(C)C
• SMILES (Isomeric): CC1[C@@H](C[C@@]2(C1C2)C(C)C)O
• InChI: InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7?,8?,9-,10-/m1/s1
• InChI Key: DZVXRFMREAADPP-YDYPAMBWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O
• Molecular Weight: 154.25 g/mol
• Exact Mass: 154.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.60

Synonyms

• DZVXRFMREAADPP-YDYPAMBWSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.37%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.81%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.66%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	88.95%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	86.55%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	84.46%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.06%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.05%	96.61%

Plants that contains it

• Alpinia zerumbet
• Clinopodium grandiflorum
• Clinopodium nepeta subsp. spruneri
• Origanum onites
• Origanum vulgare subsp. virens

Cross-Links

• PubChem: 3034320
• LOTUS: LTS0193387
• wikiData: Q104253548