Arvenin I

Details

• Internal ID: 1c237b68-f967-4e78-9de9-154e8d441aaa
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
• SMILES (Canonical): CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O
• SMILES (Isomeric): CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O
• InChI: InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1
• InChI Key: PQOVWWZVVIGRPP-BBANTJNRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₆O₁₃
• Molecular Weight: 720.80 g/mol
• Exact Mass: 720.37209184 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 1.00

Synonyms

• 65247-27-0
• Cucurbitacin B 2-O-beta-D-glucoside
• [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
• CHEMBL540114
• HY-N6579
• AKOS040760354
• FS-7536
• CS-0034275
• 19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2-(beta-D-glucophranosyloxy)-16,20-dihydroxy-9-methyl-, (2beta, 9beta, 10apha, 16alpha,23E)-

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	99.34%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.12%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.04%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.60%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.02%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.69%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.49%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.01%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.17%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.70%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.61%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.23%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.89%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.84%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.09%	89.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.93%	91.07%

Plants that contains it

• Begonia heracleifolia
• Bryonia cretica
• Cayaponia angustiloba
• Citrullus colocynthis
• Cucumis melo
• Helicteres angustifolia
• Iberis umbellata
• Luffa operculata
• Nernstia mexicana

Cross-Links

• PubChem: 6441104
• LOTUS: LTS0082665
• wikiData: Q104393313