3,5-Dihydroxy-6-[[8-hydroxy-5,8a-bis(hydroxymethyl)-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: 2cd25724-6fb5-42f6-9cb5-83487e845859
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 3,5-dihydroxy-6-[[8-hydroxy-5,8a-bis(hydroxymethyl)-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)CO)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)CO)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/C51H78O18/c1-11-24(3)42(62)68-39-40(69-43(63)25(4)12-2)51(23-53)28(18-46(39,5)6)27-13-14-30-48(8)16-15-26(17-31(48)47(7,22-52)21-50(30,10)49(27,9)19-32(51)55)65-45-36(59)37(35(58)38(67-45)41(60)61)66-44-34(57)33(56)29(54)20-64-44/h11-13,26,28-40,44-45,52-59H,14-23H2,1-10H3,(H,60,61)
• InChI Key: QEFGQUTYPYWGHJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₈O₁₈
• Molecular Weight: 979.20 g/mol
• Exact Mass: 978.51881563 g/mol
• Topological Polar Surface Area (TPSA): 289.00 Ų
• XlogP: 3.70

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	98.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.53%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.44%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.28%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.93%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.42%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.09%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.72%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.30%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.46%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.54%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.81%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.24%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.64%	95.50%
CHEMBL5028	O14672	ADAM10	83.53%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.36%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	83.09%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.53%	95.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.36%	89.67%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.11%	95.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.96%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.12%	90.17%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 162854687
• LOTUS: LTS0203629
• wikiData: Q105219157