[(3R,5S,7R,9S,10S,12R,14S,15S,18R,19R,20R,22S,23R)-14-formyl-9,10,22-trihydroxy-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-20-yl] acetate

Details

• Internal ID: cdb49530-866c-4bf0-90b3-115dfcf2c175
• 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)-14-formyl-9,10,22-trihydroxy-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-20-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)O
• 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)O
• InChI: InChI=1S/C31H40O11/c1-15-8-24(34)31(37)27(39-15)41-21-10-18-4-5-20-19(29(18,14-32)11-22(21)42-31)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h4,9,14-15,19-24,26-27,34,36-37H,5-8,10-13H2,1-3H3/t15-,19+,20-,21-,22-,23-,24+,26+,27+,28-,29-,30+,31+/m1/s1
• InChI Key: DXQPSTQSSWLUJC-MQXAYUHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₁₁
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.25706209 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -0.10

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	97.80%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.78%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.43%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.27%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.91%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.02%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.96%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	90.21%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.95%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.06%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.99%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.82%	97.28%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.48%	97.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.47%	85.30%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.04%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.04%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.47%	99.23%
CHEMBL5028	O14672	ADAM10	83.07%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.40%	97.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.43%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.23%	94.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.17%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	80.66%	95.93%

Plants that contains it

• Asclepias vestita

Cross-Links

• PubChem: 162952955
• LOTUS: LTS0228598
• wikiData: Q104991154