2-[4,5-dihydroxy-2-[3-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: d5ebc143-b750-4fad-9528-880abc4201c5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-[4,5-dihydroxy-2-[3-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)(C)C(CCC(C)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)O)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)(C)C(CCC(C)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)O)CO)O)O)O)O)O
• InChI: InChI=1S/C48H82O18/c1-21(10-14-29(51)45(5,6)66-43-40(37(58)34(55)27(20-50)63-43)65-41-38(59)35(56)32(53)22(2)61-41)23-16-17-46(7)28-13-11-24-25(48(28,9)30(52)18-47(23,46)8)12-15-31(44(24,3)4)64-42-39(60)36(57)33(54)26(19-49)62-42/h11,21-23,25-43,49-60H,10,12-20H2,1-9H3
• InChI Key: YNGPRTMJOCQWDU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₁₈
• Molecular Weight: 947.20 g/mol
• Exact Mass: 946.55011576 g/mol
• Topological Polar Surface Area (TPSA): 298.00 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	97.90%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.89%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.38%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.05%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.51%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.18%	97.36%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.87%	98.05%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.77%	96.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.01%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.01%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.41%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.61%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.80%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.18%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.13%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.17%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.88%	94.45%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.85%	95.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.56%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	82.03%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.97%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.72%	96.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.26%	91.07%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.97%	100.00%
CHEMBL5028	O14672	ADAM10	80.93%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.93%	94.00%
CHEMBL4208	P20618	Proteasome component C5	80.38%	90.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.37%	90.24%

Plants that contains it

• Trichosanthes tricuspidata

Cross-Links

• PubChem: 73157163
• LOTUS: LTS0083339
• wikiData: Q105350926