[(3R,5S,7R,9S,10S,12R,14S,15S,18R,19R,20R,22S,23R)-20-acetyloxy-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-9-yl] acetate

Details

• Internal ID: 5641f05c-1521-49cd-ae52-c8152287d09f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [(3R,5S,7R,9S,10S,12R,14S,15S,18R,19R,20R,22S,23R)-20-acetyloxy-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-9-yl] acetate
• SMILES (Canonical): CC1CC(C2(C(O1)OC3CC4=CCC5C(C4(CC3O2)C=O)CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(C[C@H]([C@@H]6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC(=O)C
• InChI: InChI=1S/C33H42O12/c1-16-9-26(43-18(3)36)33(39)29(41-16)44-23-11-20-5-6-22-21(31(20,15-34)12-24(23)45-33)7-8-30(4)28(19-10-27(37)40-14-19)25(42-17(2)35)13-32(22,30)38/h5,10,15-16,21-26,28-29,38-39H,6-9,11-14H2,1-4H3/t16-,21+,22-,23-,24-,25-,26+,28+,29+,30-,31-,32+,33+/m1/s1
• InChI Key: RXIJRFPUSVOGIV-KUMYXRLTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₁₂
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.26762677 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 0.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.40%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.78%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.39%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	92.05%	94.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.53%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.38%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.50%	94.80%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.28%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.49%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.10%	97.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.76%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.57%	85.30%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.49%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	85.48%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.25%	97.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.85%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.85%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.15%	95.89%
CHEMBL5028	O14672	ADAM10	82.40%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.99%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.52%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	81.43%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.41%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.17%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.05%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.47%	94.00%

Plants that contains it

• Asclepias vestita

Cross-Links

• PubChem: 162934390
• LOTUS: LTS0175431
• wikiData: Q105247043