Tremulene-6,11,12-triol

Details

• Internal ID: 4bc7ca09-371e-4bb2-9e39-a328275c2403
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3aR,4R,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol
• SMILES (Canonical): CC1(CC2C(=C(C(CCC2(C)O)CO)CO)C1)C
• SMILES (Isomeric): C[C@]1(CC[C@@H](C(=C2[C@H]1CC(C2)(C)C)CO)CO)O
• InChI: InChI=1S/C15H26O3/c1-14(2)6-11-12(9-17)10(8-16)4-5-15(3,18)13(11)7-14/h10,13,16-18H,4-9H2,1-3H3/t10-,13-,15-/m1/s1
• InChI Key: DXKCLZDLKKIKGI-WDBKCZKBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.40

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	98.03%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.30%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.93%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	90.74%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.22%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.37%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.46%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.83%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.64%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46872466
• LOTUS: LTS0083169
• wikiData: Q77625296