6-(Hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol

Details

• Internal ID: 4a4b3d54-64d8-4698-b81f-588675bf3a7d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
• SMILES (Canonical): CC12CC=C(CCC1C(C(C2)O)(C(C)(C)O)O)CO
• SMILES (Isomeric): CC12CC=C(CCC1C(C(C2)O)(C(C)(C)O)O)CO
• InChI: InChI=1S/C15H26O4/c1-13(2,18)15(19)11-5-4-10(9-16)6-7-14(11,3)8-12(15)17/h6,11-12,16-19H,4-5,7-9H2,1-3H3
• InChI Key: ICZQZRMWQOBXNK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.50

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	98.59%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	98.58%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.32%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	92.29%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.74%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.81%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.30%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	83.72%	99.43%
CHEMBL1871	P10275	Androgen Receptor	81.90%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44715344
• LOTUS: LTS0190178
• wikiData: Q104168659