[17-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate

Details

• Internal ID: 6e772b7e-1b40-49e4-b5a4-186838358866
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [17-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
• SMILES (Canonical): CC1(C(CCC2(C1CC(C3(C2CCC4C3(CCC4C(=C)CCC(C(C)(C)O)O)C)C)OC(=O)C5=CC=CC=C5)C)O)C
• SMILES (Isomeric): CC1(C(CCC2(C1CC(C3(C2CCC4C3(CCC4C(=C)CCC(C(C)(C)O)O)C)C)OC(=O)C5=CC=CC=C5)C)O)C
• InChI: InChI=1S/C37H56O5/c1-23(14-17-30(39)34(4,5)41)25-18-21-36(7)26(25)15-16-27-35(6)20-19-29(38)33(2,3)28(35)22-31(37(27,36)8)42-32(40)24-12-10-9-11-13-24/h9-13,25-31,38-39,41H,1,14-22H2,2-8H3
• InChI Key: OTTNUOGRNOMYFV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₆O₅
• Molecular Weight: 580.80 g/mol
• Exact Mass: 580.41277488 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 8.60

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
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.37%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	92.94%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.58%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.90%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.35%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.08%	82.69%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	89.85%	94.97%
CHEMBL4302	P08183	P-glycoprotein 1	89.66%	92.98%
CHEMBL5028	O14672	ADAM10	89.29%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.99%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.57%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.79%	99.17%
CHEMBL2535	P11166	Glucose transporter	87.43%	98.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.27%	96.61%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.22%	94.08%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.60%	92.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.53%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.74%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	84.52%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	82.70%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.37%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.28%	95.50%
CHEMBL240	Q12809	HERG	82.23%	89.76%
CHEMBL233	P35372	Mu opioid receptor	81.63%	97.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.82%	95.89%

Plants that contains it

• Eurycorymbus cavaleriei

Cross-Links

• PubChem: 75576558
• LOTUS: LTS0183612
• wikiData: Q105199826