(1S,2R,4R,4aR,8aR)-4a,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,2,4-triol

Details

• Internal ID: 18309816-26a8-4485-9a39-926918a4192a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives
• IUPAC Name: (1S,2R,4R,4aR,8aR)-4a,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,2,4-triol
• InChI: InChI=1S/C13H24O3/c1-12(2)5-4-6-13(3)9(15)7-8(14)10(16)11(12)13/h8-11,14-16H,4-7H2,1-3H3/t8-,9-,10-,11-,13+/m1/s1
• InChI Key: MNJZVIWXEFIIPW-CJJWORHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₃
• Molecular Weight: 228.33 g/mol
• Exact Mass: 228.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.80

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.33%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.02%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.94%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.20%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.74%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.41%	82.69%
CHEMBL4040	P28482	MAP kinase ERK2	84.24%	83.82%
CHEMBL238	Q01959	Dopamine transporter	80.12%	95.88%

Plants that contains it

• Lycopodium japonicum

Cross-Links

• PubChem: 163001151
• LOTUS: LTS0185689
• wikiData: Q105168414