2-(hydroxymethyl)-6-[[17-[5-hydroxy-5-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 0192715c-4469-4c06-b13d-4465a69626f2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-(hydroxymethyl)-6-[[17-[5-hydroxy-5-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(C)C(CCC(C)C1CC=C2C1(CCC3=C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)(C(C)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): CC(C)C(CCC(C)C1CC=C2C1(CCC3=C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)(C(C)OC6C(C(C(C(O6)CO)O)O)O)O
• InChI: InChI=1S/C41H68O13/c1-20(2)41(50,22(4)51-37-35(48)33(46)31(44)29(18-42)53-37)16-11-21(3)26-9-10-27-25-8-7-23-17-24(12-14-39(23,5)28(25)13-15-40(26,27)6)52-38-36(49)34(47)32(45)30(19-43)54-38/h10,20-24,26,29-38,42-50H,7-9,11-19H2,1-6H3
• InChI Key: GURWOVBTHOKGAB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈O₁₃
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.46599222 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 2.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.59%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.16%	97.09%
CHEMBL2581	P07339	Cathepsin D	96.25%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.69%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	95.58%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.33%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.71%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.55%	94.23%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.43%	98.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.03%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.00%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.20%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	84.43%	95.93%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	84.22%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.77%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	83.53%	98.10%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.47%	92.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.84%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.40%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.15%	96.47%

Plants that contains it

• Decaneuropsis cumingiana

Cross-Links

• PubChem: 75235602
• LOTUS: LTS0102870
• wikiData: Q105020402