2-[5-Hydroxy-2-[[6-hydroxy-4-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: f2ae02fd-1691-436c-855f-c1ad1857560a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-hydroxy-2-[[6-hydroxy-4-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C3(CCC4C(C3CC2(OC1(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)OC)CC=C6C4(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C
• SMILES (Isomeric): CC1C2C3(CCC4C(C3CC2(OC1(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)OC)CC=C6C4(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C
• InChI: InChI=1S/C51H84O23/c1-21(19-66-44-39(62)37(60)34(57)30(17-52)70-44)9-14-50(64)22(2)43-49(5)13-11-27-26(28(49)16-51(43,65-6)74-50)8-7-24-15-25(10-12-48(24,27)4)69-47-42(73-46-40(63)36(59)32(55)23(3)68-46)41(35(58)31(18-53)71-47)72-45-38(61)33(56)29(54)20-67-45/h7,21-23,25-47,52-64H,8-20H2,1-6H3
• InChI Key: PJUMXAYAXGFUBE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₃
• Molecular Weight: 1065.20 g/mol
• Exact Mass: 1064.54033892 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: -1.40

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	99.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.85%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.48%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.25%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.04%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.73%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.38%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.69%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	89.84%	94.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.04%	95.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.30%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.18%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.01%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.72%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.37%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.30%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.63%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.34%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	83.05%	98.35%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.51%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.48%	91.24%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.73%	92.78%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.71%	90.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.19%	96.61%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.03%	92.88%

Plants that contains it

• Solanum viarum

Cross-Links

• PubChem: 163061901
• LOTUS: LTS0243190
• wikiData: Q105210159