17-(2-hydroxy-6-methylheptan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol

Details

• Internal ID: 467e5127-08eb-41d5-8908-d4608a91f007
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 17-(2-hydroxy-6-methylheptan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
• SMILES (Canonical): CC(C)CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O
• SMILES (Isomeric): CC(C)CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O
• InChI: InChI=1S/C30H54O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h18-25,31-34H,9-17H2,1-8H3
• InChI Key: BSYZHDYBTPPPCC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₄O₄
• Molecular Weight: 478.70 g/mol
• Exact Mass: 478.40221020 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 6.10

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	98.76%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	98.44%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	97.49%	97.79%
CHEMBL2179	P04062	Beta-glucocerebrosidase	97.43%	85.31%
CHEMBL1914	P06276	Butyrylcholinesterase	96.17%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.15%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.38%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.52%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.96%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.81%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.08%	95.89%
CHEMBL206	P03372	Estrogen receptor alpha	87.65%	97.64%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.56%	100.00%
CHEMBL3045	P05771	Protein kinase C beta	85.96%	97.63%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.91%	96.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.82%	92.86%
CHEMBL1937	Q92769	Histone deacetylase 2	85.81%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.64%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.38%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.36%	95.89%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	84.33%	95.42%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.69%	92.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.52%	98.05%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	82.57%	87.16%
CHEMBL1871	P10275	Androgen Receptor	82.15%	96.43%
CHEMBL299	P17252	Protein kinase C alpha	81.92%	98.03%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.73%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.71%	97.14%
CHEMBL3837	P07711	Cathepsin L	81.62%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.90%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.72%	97.23%
CHEMBL237	P41145	Kappa opioid receptor	80.63%	98.10%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.13%	96.47%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 73805588
• LOTUS: LTS0046401
• wikiData: Q104945477