1,7,7-Trimethylbicyclo[2.2.1]heptane-2,5-diol

Details

• Internal ID: 843fac3f-83e8-4edf-8506-be545f6426b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,2R,4S,5S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-diol
• SMILES (Canonical): CC1(C2CC(C1(CC2O)C)O)C
• SMILES (Isomeric): C[C@]12C[C@@H]([C@H](C1(C)C)C[C@H]2O)O
• InChI: InChI=1S/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10-/m1/s1
• InChI Key: HLVIHBJQDKVEAL-IBCQBUCCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.40

Synonyms

• 1,7,7-Trimethylbicyclo[2.2.1]heptane-2,5-diol
• DTXSID30983493
• (1S,2R,4S,5S)-1,7,7-Trimethylbicyclo(2.2.1) heptane-2,5-diol
• Bicyclo(2.2.1)heptane-2,5-diol, 1,7,7-trimethyl-, (1S,2R,4S,5S)-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.79%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.98%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.82%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.24%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.56%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.85%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.57%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.28%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	82.30%	95.93%
CHEMBL206	P03372	Estrogen receptor alpha	81.06%	97.64%

Plants that contains it

• Heliopsis longipes
• Salvia chinensis

Cross-Links

• PubChem: 182459
• LOTUS: LTS0060202
• wikiData: Q82970412