(1R,3S,5R,6R)-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptane-3,6-diol

Details

• Internal ID: 2003b627-4d5a-40e7-9ef3-8fbafcdc29b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1R,3S,5R,6R)-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptane-3,6-diol
• SMILES (Canonical): CC1(C2CC(C(=C)C1C2O)O)C
• SMILES (Isomeric): CC1([C@H]2C[C@@H](C(=C)[C@@H]1[C@@H]2O)O)C
• InChI: InChI=1S/C10H16O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6-9,11-12H,1,4H2,2-3H3/t6-,7-,8+,9+/m0/s1
• InChI Key: IKEKCZRHLOUEEH-RBXMUDONSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.60

Synonyms

There are no found synonyms.

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	92.51%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.39%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.00%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.09%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.31%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	81.93%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	81.83%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.50%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.14%	92.94%

Plants that contains it

• Artemisia rutifolia

Cross-Links

• PubChem: 130990874
• LOTUS: LTS0083492
• wikiData: Q105114326