Hoduloside II

Details

• Internal ID: c463195f-07e8-4e62-b920-0c8126daa709
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 7-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-[3-(2-hydroxy-4-methylpent-3-enyl)-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC(C6(C5(CCC4C3(C)C)C)CC(=O)OC6)C7C(O7)(C)CC(C=C(C)C)O)C)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC(C6(C5(CCC4C3(C)C)C)CC(=O)OC6)C7C(O7)(C)CC(C=C(C)C)O)C)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O
• InChI: InChI=1S/C48H78O19/c1-21(2)15-23(51)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(52)60-20-48)64-43-39(66-41-36(58)34(56)31(53)22(3)61-41)38(33(55)26(19-50)63-43)65-42-37(59)35(57)32(54)25(18-49)62-42/h15,22-29,31-43,49-51,53-59H,9-14,16-20H2,1-8H3
• InChI Key: WGBVZRNBBJVXAT-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₉
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.51373025 g/mol
• Topological Polar Surface Area (TPSA): 297.00 Ų
• XlogP: 1.50

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	98.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.11%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	92.31%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.93%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.74%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.58%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.52%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.30%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.28%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.64%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.86%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.19%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.48%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.77%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.45%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.45%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.68%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.48%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.63%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.54%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.42%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.55%	91.24%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.03%	97.47%
CHEMBL4683	Q12884	Fibroblast activation protein alpha	81.01%	93.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.76%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	80.64%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.42%	93.00%

Plants that contains it

• Hovenia dulcis

Cross-Links

• PubChem: 131752537
• LOTUS: LTS0125158
• wikiData: Q104251321