Eutypellacytosporin A

Details

• Internal ID: 4e6fa1e8-fdd5-41be-b868-20f8c4a16ff0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• SMILES (Canonical): CCCCCC=CC1=C(C2C3(CC(C(O2)(C)C)O)C(C1O)O3)COC4C5(CC6(O4)CC(C(=O)O6)C)C7CC5C(=C)C(C7)OC(=O)C(C)(C)C(C)O
• SMILES (Isomeric): CCCCC/C=C/C1=C([C@H]2[C@]3(C[C@@H](C(O2)(C)C)O)[C@H]([C@@H]1O)O3)CO[C@@H]4[C@@]5(C[C@]6(O4)C[C@@H](C(=O)O6)C)[C@@H]7C[C@H]5C(=C)[C@H](C7)OC(=O)C(C)(C)[C@H](C)O
• InChI: InChI=1S/C40H58O11/c1-9-10-11-12-13-14-25-26(31-40(32(49-40)30(25)43)18-29(42)37(7,8)48-31)19-46-35-39(20-38(51-35)17-21(2)33(44)50-38)24-15-27(39)22(3)28(16-24)47-34(45)36(5,6)23(4)41/h13-14,21,23-24,27-32,35,41-43H,3,9-12,15-20H2,1-2,4-8H3/b14-13+/t21-,23-,24+,27-,28-,29-,30+,31-,32-,35-,38+,39-,40+/m0/s1
• InChI Key: BAZNGCGCXFHYTO-NHHJBAQRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈O₁₁
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.39791266 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 11
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

• CHEMBL4442462

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9666	96.66%
Caco-2	-	0.8557	85.57%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7463	74.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7916	79.16%
OATP1B3 inhibitior	+	0.9560	95.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9217	92.17%
P-glycoprotein inhibitior	+	0.7617	76.17%
P-glycoprotein substrate	+	0.8087	80.87%
CYP3A4 substrate	+	0.7413	74.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8794	87.94%
CYP3A4 inhibition	+	0.6494	64.94%
CYP2C9 inhibition	-	0.6615	66.15%
CYP2C19 inhibition	-	0.8067	80.67%
CYP2D6 inhibition	-	0.9138	91.38%
CYP1A2 inhibition	-	0.8042	80.42%
CYP2C8 inhibition	+	0.7836	78.36%
CYP inhibitory promiscuity	-	0.8544	85.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4938	49.38%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9161	91.61%
Skin irritation	+	0.5079	50.79%
Skin corrosion	-	0.9231	92.31%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6838	68.38%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.7407	74.07%
skin sensitisation	-	0.8434	84.34%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6944	69.44%
Acute Oral Toxicity (c)	III	0.4545	45.45%
Estrogen receptor binding	+	0.7755	77.55%
Androgen receptor binding	+	0.7655	76.55%
Thyroid receptor binding	-	0.5319	53.19%
Glucocorticoid receptor binding	+	0.7807	78.07%
Aromatase binding	+	0.7092	70.92%
PPAR gamma	+	0.7244	72.44%
Honey bee toxicity	-	0.6683	66.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5453	54.53%
Fish aquatic toxicity	+	0.9949	99.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.72%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.87%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.76%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.13%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	97.07%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.88%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.30%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.43%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.86%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.39%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.00%	96.47%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.55%	90.93%
CHEMBL299	P17252	Protein kinase C alpha	91.39%	98.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.37%	85.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.20%	92.88%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	90.73%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.79%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.79%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.79%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.38%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.93%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.85%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.49%	85.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.38%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.20%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.74%	92.86%
CHEMBL340	P08684	Cytochrome P450 3A4	86.43%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.88%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.42%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.34%	97.28%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.26%	90.24%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.82%	89.50%
CHEMBL1937	Q92769	Histone deacetylase 2	84.07%	94.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.73%	97.21%
CHEMBL5255	O00206	Toll-like receptor 4	82.22%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.84%	95.89%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.67%	97.53%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.10%	97.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.26%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721295
• LOTUS: LTS0261343
• wikiData: Q104922570