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

Details

• Internal ID: f01e7844-6a85-46fe-adc8-0be6b652faa5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[2-(3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5,6-dihydroxy-6-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(C)(CCC(C(C)(C)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(C)(CCC(C(C)(C)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C
• InChI: InChI=1S/C36H64O10/c1-31(2)22-10-15-34(6)23(33(22,5)13-11-24(31)39)17-20(38)26-19(9-14-35(26,34)7)36(8,16-12-25(40)32(3,4)44)46-30-29(43)28(42)27(41)21(18-37)45-30/h19-30,37-44H,9-18H2,1-8H3
• InChI Key: ZMTWTVVNIULGFE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₄O₁₀
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.44994823 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 3.30

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	97.70%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.64%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.44%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.28%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.72%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	92.67%	97.79%
CHEMBL237	P41145	Kappa opioid receptor	92.29%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.33%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	89.11%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.01%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.01%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.65%	92.86%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.17%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.88%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.60%	97.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.39%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.94%	86.33%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	84.76%	92.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.45%	90.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.42%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	84.27%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.27%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.37%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.50%	95.58%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.12%	100.00%
CHEMBL5028	O14672	ADAM10	80.63%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.01%	85.14%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 163045104
• LOTUS: LTS0073886
• wikiData: Q105379720