6-[[5-Formyl-8-hydroxy-8a-(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]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Details

• Internal ID: 5f7e3ea5-4750-40a5-a7a7-c857c6f7ce19
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 6-[[5-formyl-8-hydroxy-8a-(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]-3,5-dihydroxy-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)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)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/C51H76O18/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/h11-13,22,26,28-40,44-45,53-59H,14-21,23H2,1-10H3,(H,60,61)
• InChI Key: MNNISJNIBQSTOR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₆O₁₈
• Molecular Weight: 977.10 g/mol
• Exact Mass: 976.50316557 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: 3.60

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	99.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.33%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.30%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.71%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.63%	96.90%
CHEMBL226	P30542	Adenosine A1 receptor	87.37%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.14%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.66%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.80%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.58%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.05%	94.23%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.00%	89.67%
CHEMBL5028	O14672	ADAM10	84.97%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.70%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.69%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.59%	98.95%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.95%	91.65%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.95%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.88%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.54%	91.19%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.33%	94.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.02%	93.00%
CHEMBL5957	P21589	5'-nucleotidase	80.40%	97.78%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.39%	97.25%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.35%	95.71%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 163016207
• LOTUS: LTS0208734
• wikiData: Q105168482