[17-acetyl-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methyloxolane-2-carboxylate

Details

• Internal ID: aac1fd90-d6b8-439e-a939-274579f9f16b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-acetyl-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methyloxolane-2-carboxylate
• SMILES (Canonical): CC1CC(OC1)(C(=O)OC2CC3C4CC=C5CC(CCC5(C4CCC3(C2C(=O)C)C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)OC
• SMILES (Isomeric): CC1CC(OC1)(C(=O)OC2CC3C4CC=C5CC(CCC5(C4CCC3(C2C(=O)C)C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)OC
• InChI: InChI=1S/C46H72O19/c1-19-16-46(57-7,58-18-19)43(56)63-28-15-27-25-9-8-23-14-24(10-12-44(23,5)26(25)11-13-45(27,6)30(28)20(2)48)61-42-39(65-41-36(54)34(52)32(50)22(4)60-41)37(55)38(29(17-47)62-42)64-40-35(53)33(51)31(49)21(3)59-40/h8,19,21-22,24-42,47,49-55H,9-18H2,1-7H3
• InChI Key: DHHHINNFLMEBAG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₂O₁₉
• Molecular Weight: 929.10 g/mol
• Exact Mass: 928.46678006 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: -0.30

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	99.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.12%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.97%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.47%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.23%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.01%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.88%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.67%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.19%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.13%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	89.79%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.61%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.13%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.29%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.17%	97.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.57%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.40%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.02%	95.50%
CHEMBL204	P00734	Thrombin	81.73%	96.01%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.43%	94.33%

Plants that contains it

• Solanum abutiloides

Cross-Links

• PubChem: 162943908
• LOTUS: LTS0162907
• wikiData: Q104980086