(1R,2R,3S,4S)-6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol

Details

• Internal ID: 8cb727cf-cffa-409c-9084-9010a7cb24ba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1R,2R,3S,4S)-6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol
• SMILES (Canonical): CC(C)C1C(C=C(C(C1O)O)CO)O
• SMILES (Isomeric): CC(C)[C@H]1[C@H](C=C([C@H]([C@@H]1O)O)CO)O
• InChI: InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3/t7-,8-,9+,10+/m0/s1
• InChI Key: WJFMGTPPWYRFKM-AXTSPUMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₄
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.12050905 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.70

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	94.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.87%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.17%	97.25%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.81%	89.62%
CHEMBL226	P30542	Adenosine A1 receptor	83.62%	95.93%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.89%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.66%	91.11%

Plants that contains it

• Sphaeranthus suaveolens

Cross-Links

• PubChem: 14589120
• LOTUS: LTS0098856
• wikiData: Q105306750