(20S,24S)-3-Acetyl-20,24-epoxydammarane-3,12,25-triol

Details

• Internal ID: 1a1ee58a-f879-4724-ba37-cde38026db41
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(CC[C@H](O5)C(C)(C)O)C)C)O)C)C
• InChI: InChI=1S/C32H54O5/c1-19(33)36-24-12-14-29(6)22(27(24,2)3)11-16-30(7)23(29)18-21(34)26-20(10-15-31(26,30)8)32(9)17-13-25(37-32)28(4,5)35/h20-26,34-35H,10-18H2,1-9H3/t20-,21+,22-,23+,24-,25-,26-,29-,30+,31+,32-/m0/s1
• InChI Key: NHBJTOHJGLCSIU-CPBCUCJJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₅
• Molecular Weight: 518.80 g/mol
• Exact Mass: 518.39712482 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 6.50

Synonyms

• (20S,24S)-3-Acetyl-20,24-epoxydammarane-3,12,25-triol

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	96.20%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.14%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.03%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.41%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.89%	89.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.24%	96.77%
CHEMBL4302	P08183	P-glycoprotein 1	90.82%	92.98%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.96%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.88%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	88.40%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.25%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.68%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.51%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.31%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.28%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.09%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	85.07%	95.38%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.96%	85.30%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.89%	93.04%
CHEMBL1871	P10275	Androgen Receptor	83.66%	96.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.66%	96.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.63%	97.14%
CHEMBL5028	O14672	ADAM10	82.81%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.71%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.67%	97.28%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.36%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.34%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.30%	89.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.87%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.27%	97.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.00%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.51%	85.14%

Plants that contains it

• Ibicella lutea

Cross-Links

• PubChem: 21574201
• LOTUS: LTS0085829
• wikiData: Q105179283