Amycin A

Details

• Internal ID: 8a62cfba-f892-4fb0-ac37-9c3ad833556a
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 1-[(E)-11-[(15Z,23Z,25Z)-3,5,9,11,13,17,27,29,31,40-decahydroxy-6,10,14,18,22,28-hexamethyl-19,35,37-trioxo-2,20,34,38-tetraoxatricyclo[31.8.1.03,39]dotetraconta-15,23,25-trien-21-yl]-9-methyldodec-4-enyl]-2-methylguanidine;propanedioic acid
• InChI: InChI=1S/C59H101N3O17.C3H4O4/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43-29-44-30-51(70)56(77-54(73)32-53(72)76-43)59(75,79-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(74)78-55;4-2(5)1-3(6)7/h10-11,15-16,19-21,24,34-52,55-56,63-71,75H,12-14,17-18,22-23,25-33H2,1-9H3,(H3,60,61,62);1H2,(H,4,5)(H,6,7)/b11-10+,19-15-,20-16-,24-21-
• InChI Key: BCCVNXUXNINSSO-WDOXQTHBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₅N₃O₂₁
• Molecular Weight: 1228.50 g/mol
• Exact Mass: 1227.72405737 g/mol
• Topological Polar Surface Area (TPSA): 415.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 20
• H-Bond Donor: 14
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8629	86.29%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4363	43.63%
OATP2B1 inhibitior	-	0.8654	86.54%
OATP1B1 inhibitior	+	0.8038	80.38%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9886	98.86%
P-glycoprotein inhibitior	+	0.7438	74.38%
P-glycoprotein substrate	+	0.8734	87.34%
CYP3A4 substrate	+	0.7425	74.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.8371	83.71%
CYP2C9 inhibition	-	0.8511	85.11%
CYP2C19 inhibition	-	0.8251	82.51%
CYP2D6 inhibition	-	0.8926	89.26%
CYP1A2 inhibition	-	0.8374	83.74%
CYP2C8 inhibition	+	0.7744	77.44%
CYP inhibitory promiscuity	-	0.9917	99.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5922	59.22%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.8996	89.96%
Skin irritation	-	0.7332	73.32%
Skin corrosion	-	0.9132	91.32%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8334	83.34%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8201	82.01%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8697	86.97%
Acute Oral Toxicity (c)	III	0.5672	56.72%
Estrogen receptor binding	+	0.8051	80.51%
Androgen receptor binding	+	0.7068	70.68%
Thyroid receptor binding	+	0.6436	64.36%
Glucocorticoid receptor binding	+	0.7965	79.65%
Aromatase binding	+	0.5208	52.08%
PPAR gamma	+	0.8232	82.32%
Honey bee toxicity	-	0.6360	63.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.5066	50.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.76%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	99.22%	96.38%
CHEMBL2581	P07339	Cathepsin D	98.11%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.19%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.29%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.14%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	92.55%	90.17%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.89%	97.31%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	90.65%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.90%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.83%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.66%	96.00%
CHEMBL2514	O95665	Neurotensin receptor 2	89.51%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.93%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.58%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.40%	96.47%
CHEMBL5646	Q6L5J4	FML2_HUMAN	87.85%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.82%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.65%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.52%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.05%	90.71%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.11%	96.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.75%	89.34%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.73%	92.32%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.15%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.82%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.66%	99.23%
CHEMBL5028	O14672	ADAM10	83.47%	97.50%
CHEMBL261	P00915	Carbonic anhydrase I	82.95%	96.76%
CHEMBL340	P08684	Cytochrome P450 3A4	82.51%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.40%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.94%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.14%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.01%	85.00%
CHEMBL220	P22303	Acetylcholinesterase	80.41%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588927
• LOTUS: LTS0176941
• wikiData: Q104923211