2-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-5-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoic acid

Details

• Internal ID: 9864c5cd-407a-4174-b043-0a14a46b4660
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 2-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-5-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoic acid
• SMILES (Canonical): CC(C)C(CCC(C1CCC2C1(CC=C3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(=O)O)(C(C)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): CC(C)C(CCC(C1CCC2C1(CC=C3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(=O)O)(C(C)OC6C(C(C(C(O6)CO)O)O)O)O
• InChI: InChI=1S/C41H66O15/c1-19(2)41(52,20(3)53-37-34(48)32(46)30(44)28(17-42)55-37)15-11-24(36(50)51)26-9-8-25-23-7-6-21-16-22(10-13-39(21,4)27(23)12-14-40(25,26)5)54-38-35(49)33(47)31(45)29(18-43)56-38/h7,12,19-22,24-26,28-35,37-38,42-49,52H,6,8-11,13-18H2,1-5H3,(H,50,51)
• InChI Key: AVZXSMXBYXMDGT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₅
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.44017139 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 1.30

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	98.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.74%	97.25%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	97.08%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.89%	97.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.64%	94.62%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.87%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.91%	94.08%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.48%	94.97%
CHEMBL5255	O00206	Toll-like receptor 4	87.06%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.05%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.90%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.94%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.85%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.33%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.18%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.33%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.19%	100.00%
CHEMBL5028	O14672	ADAM10	83.00%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.48%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.41%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.16%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.29%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.06%	97.14%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.01%	96.37%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.98%	98.05%
CHEMBL237	P41145	Kappa opioid receptor	80.97%	98.10%
CHEMBL2996	Q05655	Protein kinase C delta	80.69%	97.79%

Plants that contains it

• Decaneuropsis cumingiana

Cross-Links

• PubChem: 74429229
• LOTUS: LTS0222589
• wikiData: Q104919925