6-[6-Carboxy-5-hydroxy-2-[(4,4,10,13-tetramethyl-17-propan-2-yl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

Details

• Internal ID: af8e9fd5-f9c8-4165-b870-f80f0942216b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
• IUPAC Name: 6-[6-carboxy-5-hydroxy-2-[(4,4,10,13-tetramethyl-17-propan-2-yl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C6CCC7(C(CCC7=C6CCC5C4(C)C)C(C)C)C)C)C(=O)O)O)OC8C(C(C(CO8)O)O)O)C(=O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C6CCC7(C(CCC7=C6CCC5C4(C)C)C(C)C)C)C)C(=O)O)O)OC8C(C(C(CO8)O)O)O)C(=O)O)O)O)O)O)O
• InChI: InChI=1S/C47H74O21/c1-17(2)20-9-10-21-19-8-11-24-45(4,5)25(13-15-47(24,7)22(19)12-14-46(20,21)6)63-44-38(34(33(56)36(66-44)40(59)60)64-41-31(54)27(50)23(48)16-61-41)68-43-37(30(53)29(52)35(65-43)39(57)58)67-42-32(55)28(51)26(49)18(3)62-42/h17-18,20,22-38,41-44,48-56H,8-16H2,1-7H3,(H,57,58)(H,59,60)
• InChI Key: OUJWBJHRVLRLAP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₂₁
• Molecular Weight: 975.10 g/mol
• Exact Mass: 974.47225936 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: 1.10

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	96.31%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.12%	96.38%
CHEMBL1951	P21397	Monoamine oxidase A	92.48%	91.49%
CHEMBL2581	P07339	Cathepsin D	92.15%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.99%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.40%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.68%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.81%	95.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.94%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	87.33%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.88%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.75%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.74%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.08%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.26%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.90%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.39%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	81.99%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.53%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	81.42%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.03%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.92%	89.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.90%	96.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.56%	93.56%
CHEMBL261	P00915	Carbonic anhydrase I	80.35%	96.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73064366
• LOTUS: LTS0097571
• wikiData: Q105200202