2-[4-Hydroxy-2-(hydroxymethyl)-6-[4-methoxy-5',7,9,13-tetramethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: ff5acacb-a4f0-4604-a78c-5f823c44e83d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-[4-methoxy-5',7,9,13-tetramethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C3(CCC4C(C3CC2(OC15CCC(O5)(C)COC6C(C(C(C(O6)CO)O)O)O)OC)CC=C7C4(CCC(C7)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)C)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C
• SMILES (Isomeric): CC1C2C3(CCC4C(C3CC2(OC15CCC(O5)(C)COC6C(C(C(C(O6)CO)O)O)O)OC)CC=C7C4(CCC(C7)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)C)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C
• InChI: InChI=1S/C52H84O23/c1-21-43-50(6)13-11-27-26(28(50)17-52(43,65-7)75-51(21)15-14-48(4,74-51)20-66-44-37(61)36(60)33(57)29(18-53)70-44)9-8-24-16-25(10-12-49(24,27)5)69-47-42(73-46-39(63)35(59)32(56)23(3)68-46)40(64)41(30(19-54)71-47)72-45-38(62)34(58)31(55)22(2)67-45/h8,21-23,25-47,53-64H,9-20H2,1-7H3
• InChI Key: RMOKTDASTHBKLH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₃
• Molecular Weight: 1077.20 g/mol
• Exact Mass: 1076.54033892 g/mol
• Topological Polar Surface Area (TPSA): 344.00 Ų
• XlogP: -1.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.94%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.62%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.43%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.37%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.42%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.75%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.97%	94.00%
CHEMBL1871	P10275	Androgen Receptor	88.50%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.51%	95.89%
CHEMBL2581	P07339	Cathepsin D	87.16%	98.95%
CHEMBL332	P03956	Matrix metalloproteinase-1	87.15%	94.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.62%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.56%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.50%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.76%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	84.62%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.12%	97.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.33%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.01%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.72%	97.79%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.43%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	80.25%	94.73%

Plants that contains it

• Solanum viarum

Cross-Links

• PubChem: 163007743
• LOTUS: LTS0246538
• wikiData: Q105240955