Euphosalicin

Details

• Internal ID: 0f6a2423-4c26-42d2-a138-5a750f76fd9e
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: [(1S,2R,4R,6R,7R,9E,11R,13R,15R,16R)-2,4,7,13,16-pentaacetyloxy-7,11,15-trimethyl-3-methylidene-12-oxo-15-(pyridine-3-carbonyloxy)-6-bicyclo[11.3.0]hexadec-9-enyl] pyridine-3-carboxylate
• SMILES (Canonical): CC1C=CCC(C(CC(C(=C)C(C2C(C(CC2(C1=O)OC(=O)C)(C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1/C=C/C[C@@]([C@@H](C[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)OC(=O)C
• InChI: InChI=1S/C42H48N2O15/c1-23-13-10-16-40(8,57-28(6)48)33(56-38(51)30-14-11-17-43-20-30)19-32(53-25(3)45)24(2)35(54-26(4)46)34-37(55-27(5)47)41(9,22-42(34,36(23)50)58-29(7)49)59-39(52)31-15-12-18-44-21-31/h10-15,17-18,20-21,23,32-35,37H,2,16,19,22H2,1,3-9H3/b13-10+/t23-,32-,33-,34+,35+,37-,40-,41-,42-/m1/s1
• InChI Key: VCNSIDRPGQLVOC-XQFXQYKMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₈N₂O₁₅
• Molecular Weight: 820.80 g/mol
• Exact Mass: 820.30546883 g/mol
• Topological Polar Surface Area (TPSA): 227.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 17
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• CHEBI:68185
• CHEMBL1812481
• Q27136679
• [(1S,2R,4R,6R,7R,9E,11R,13R,15R,16R)-2,4,7,13,16-pentaacetyloxy-7,11,15-trimethyl-3-methylidene-12-oxo-15-(pyridine-3-carbonyloxy)-6-bicyclo[11.3.0]hexadec-9-enyl] pyridine-3-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9835	98.35%
Caco-2	-	0.8467	84.67%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6576	65.76%
OATP2B1 inhibitior	+	0.5616	56.16%
OATP1B1 inhibitior	+	0.8631	86.31%
OATP1B3 inhibitior	+	0.8609	86.09%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9963	99.63%
P-glycoprotein inhibitior	+	0.8549	85.49%
P-glycoprotein substrate	+	0.6157	61.57%
CYP3A4 substrate	+	0.6915	69.15%
CYP2C9 substrate	-	0.5858	58.58%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	+	0.6838	68.38%
CYP2C9 inhibition	-	0.8285	82.85%
CYP2C19 inhibition	-	0.7134	71.34%
CYP2D6 inhibition	-	0.9018	90.18%
CYP1A2 inhibition	-	0.5746	57.46%
CYP2C8 inhibition	+	0.8475	84.75%
CYP inhibitory promiscuity	-	0.5709	57.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5163	51.63%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9054	90.54%
Skin irritation	-	0.7319	73.19%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.5837	58.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6690	66.90%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.7847	78.47%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4546	45.46%
Acute Oral Toxicity (c)	III	0.5045	50.45%
Estrogen receptor binding	+	0.7825	78.25%
Androgen receptor binding	+	0.7315	73.15%
Thyroid receptor binding	+	0.6517	65.17%
Glucocorticoid receptor binding	+	0.7676	76.76%
Aromatase binding	+	0.6204	62.04%
PPAR gamma	+	0.7538	75.38%
Honey bee toxicity	-	0.7023	70.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9923	99.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.91%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	94.12%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.50%	99.23%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.49%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.50%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.67%	85.14%
CHEMBL2535	P11166	Glucose transporter	89.42%	98.75%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.96%	81.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.87%	91.24%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.79%	89.34%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.84%	92.94%
CHEMBL4208	P20618	Proteasome component C5	85.54%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.00%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.57%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	83.20%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.83%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.55%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	82.15%	91.49%
CHEMBL5028	O14672	ADAM10	81.91%	97.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.23%	93.10%

Plants that contains it

• Dracocephalum tanguticum
• Euphorbia esula
• Euphorbia salicifolia

Cross-Links

• PubChem: 10259855
• NPASS: NPC207531
• LOTUS: LTS0151588
• wikiData: Q27136679