Spongipregnoloside C

Details

• Internal ID: c7452623-15b8-4f25-8b25-cb7783d662cd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CCC7C(=O)C)C)C)CO)O)O)O
• SMILES (Isomeric): CC1[C@@H](C([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2CO)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6C(=O)C)C)C)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)O)O)O)O
• InChI: InChI=1S/C39H62O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,17-18,20-37,40,42-48H,7-15H2,1-5H3/t17?,18?,20-,21-,22+,23-,24-,25?,26-,27-,28?,29?,30+,31-,32-,33+,34?,35-,36-,37+,38-,39+/m0/s1
• InChI Key: NDEUIBHHZWDISF-PJNQXHPLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₅
• Molecular Weight: 770.90 g/mol
• Exact Mass: 770.40887127 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -0.10

Synonyms

• 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-3beta-hydroxy-pregna-5,16-dien-20-one
• 3-O-alpha-L-rhamnopyranosyl-(1-4)[alpha-L-rhamnopyranosyl-(1-2)]-beta-D-glucopyranosyl)-3beta-hydroxy-pregna-5,16-dien-20-one
• 3beta-(alpha-L-rhamnopyranosyl-(1-4)[alpha-L-rhamnopyranosyl-(1-2)]-beta-D-glucopyranosyloxy)-pregna-5,16-dien-20-one
• CHEBI:184560
• LMST02030219
• 1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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	98.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.39%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.91%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.71%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.66%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.96%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.79%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.28%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.66%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	84.26%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.08%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.00%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	83.98%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.86%	94.00%
CHEMBL5028	O14672	ADAM10	82.68%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.93%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.92%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.11%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.05%	89.05%

Plants that contains it

• Dioscorea spongiosa

Cross-Links

• PubChem: 52931512
• LOTUS: LTS0074318
• wikiData: Q105177509