Ampullosporin E3

Details

• Internal ID: 4091d0a6-821c-4d31-b225-69e205c9085a
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
• InChI: InChI=1S/C75H123N19O19/c1-37(2)31-45(36-95)84-60(103)48(25-28-54(76)97)85-57(100)40(7)80-62(105)51(32-38(3)4)87-61(104)49(26-29-55(77)98)86-58(101)41(8)82-66(109)72(13,14)93-70(113)75(19,20)91-64(107)50(27-30-56(78)99)88-67(110)71(11,12)92-65(108)52(33-39(5)6)89-68(111)73(15,16)94-69(112)74(17,18)90-59(102)42(9)81-63(106)53(83-43(10)96)34-44-35-79-47-24-22-21-23-46(44)47/h21-24,35,37-42,45,48-53,79,95H,25-34,36H2,1-20H3,(H2,76,97)(H2,77,98)(H2,78,99)(H,80,105)(H,81,106)(H,82,109)(H,83,96)(H,84,103)(H,85,100)(H,86,101)(H,87,104)(H,88,110)(H,89,111)(H,90,102)(H,91,107)(H,92,108)(H,93,113)(H,94,112)
• InChI Key: FXJYHOLPXZUKSS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₁₂₃N₁₉O₁₉
• Molecular Weight: 1594.90 g/mol
• Exact Mass: 1593.92426277 g/mol
• Topological Polar Surface Area (TPSA): 602.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -2.96
• H-Bond Acceptor: 19
• H-Bond Donor: 20
• Rotatable Bonds: 47

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9756	97.56%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4341	43.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8841	88.41%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.7699	76.99%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9584	95.84%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.9015	90.15%
CYP3A4 substrate	+	0.7131	71.31%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	-	0.8145	81.45%
CYP3A4 inhibition	-	0.5306	53.06%
CYP2C9 inhibition	-	0.8055	80.55%
CYP2C19 inhibition	-	0.7431	74.31%
CYP2D6 inhibition	-	0.9067	90.67%
CYP1A2 inhibition	-	0.8094	80.94%
CYP2C8 inhibition	+	0.5307	53.07%
CYP inhibitory promiscuity	-	0.8693	86.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6470	64.70%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.8050	80.50%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7228	72.28%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5387	53.87%
skin sensitisation	-	0.8727	87.27%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6657	66.57%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	-	0.5140	51.40%
Androgen receptor binding	+	0.7369	73.69%
Thyroid receptor binding	+	0.7545	75.45%
Glucocorticoid receptor binding	+	0.8021	80.21%
Aromatase binding	+	0.8090	80.90%
PPAR gamma	+	0.7909	79.09%
Honey bee toxicity	-	0.7620	76.20%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7049	70.49%
Fish aquatic toxicity	-	0.6082	60.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.92%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.99%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.00%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.27%	83.10%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.14%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.59%	95.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.13%	98.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.95%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.87%	93.56%
CHEMBL259	P32245	Melanocortin receptor 4	91.25%	95.38%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.60%	89.62%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.55%	98.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.92%	96.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.77%	96.28%
CHEMBL2535	P11166	Glucose transporter	88.28%	98.75%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	88.22%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.21%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.50%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	87.37%	97.79%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.66%	96.90%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.55%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	85.50%	90.20%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.35%	91.81%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.88%	88.56%
CHEMBL5028	O14672	ADAM10	83.48%	97.50%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	83.15%	92.80%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL3176	O43603	Galanin receptor 2	82.44%	98.89%
CHEMBL221	P23219	Cyclooxygenase-1	82.38%	90.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.98%	95.83%
CHEMBL1914	P06276	Butyrylcholinesterase	81.66%	95.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.65%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.26%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.04%	92.88%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.72%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.70%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588179
• LOTUS: LTS0105370
• wikiData: Q104166870