Homalomenol B

Details

• Internal ID: 00ed0128-9855-4869-9171-c1f4bc689ee6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,3aR,4S,7R,7aR)-4,7a-dimethyl-3-(2-methylprop-2-enyl)-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol
• SMILES (Canonical): CC(=C)CC1CCC2(C1C(CCC2O)(C)O)C
• SMILES (Isomeric): CC(=C)C[C@H]1CC[C@@]2([C@@H]1[C@@](CC[C@H]2O)(C)O)C
• InChI: InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15+/m1/s1
• InChI Key: PECCCWAOADXQBC-ZSAUSMIDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.20

Synonyms

• 145400-04-0
• (+)-homalomenol B
• CHEBI:132901
• DTXSID801123582
• (1R,3aR,4R,7S,7aR)-3a,7-dimethyl-1-(2-methylprop-2-en-1-yl)octahydro-1H-indene-4,7-diol
• (1R,3aR,4R,7S,7aR)-Octahydro-3a,7-dimethyl-1-(2-methyl-2-propen-1-yl)-1H-indene-4,7-diol

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	94.63%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.81%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.42%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.06%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.81%	100.00%
CHEMBL233	P35372	Mu opioid receptor	86.54%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.60%	95.50%
CHEMBL2581	P07339	Cathepsin D	84.58%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	83.47%	90.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.25%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.69%	97.09%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	81.01%	95.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.83%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.17%	82.69%

Plants that contains it

• Homalomena aromatica

Cross-Links

• PubChem: 101634633
• LOTUS: LTS0090392
• wikiData: Q105206907