3,5-Dihydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-5-methoxycarbonyl-5,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Details

• Internal ID: 78c45e57-953e-42f3-b5be-edcfe20e9d9e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 3,5-dihydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-5-methoxycarbonyl-5,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(CC5C(CC4(C3(CC2O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(CC5C(CC4(C3(CC2O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
• InChI: InChI=1S/C52H78O19/c1-12-24(3)42(62)70-39-40(71-43(63)25(4)13-2)52(23-53)28(19-47(39,5)6)27-14-15-30-48(7)17-16-26(18-31(48)49(8,46(64)65-11)22-51(30,10)50(27,9)20-32(52)55)67-45-36(59)37(35(58)38(69-45)41(60)61)68-44-34(57)33(56)29(54)21-66-44/h12-14,26,28-40,44-45,53-59H,15-23H2,1-11H3,(H,60,61)
• InChI Key: IGAUHUYJNASTOE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₈O₁₉
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.51373025 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: 4.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.01%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.29%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.48%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.56%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.60%	95.93%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.46%	91.65%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.35%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.80%	96.77%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.22%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.03%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.06%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.99%	97.25%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.71%	89.67%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.59%	95.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.49%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.13%	89.00%
CHEMBL5028	O14672	ADAM10	82.68%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.31%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.98%	92.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.94%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.68%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.45%	95.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.35%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.81%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.46%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.33%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.20%	100.00%
CHEMBL5957	P21589	5'-nucleotidase	80.07%	97.78%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 162949688
• LOTUS: LTS0077898
• wikiData: Q105112509