Spumigin 652

Details

• Internal ID: 5b51f552-d13d-4cdd-80f1-89cb0a2c73f9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: [1-[[1-[(4S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate
• InChI: InChI=1S/C33H44N6O8/c1-20-16-28(30(44)37-24(19-40)4-3-15-36-33(34)35)39(18-20)32(46)27(14-9-22-5-10-25(42)11-6-22)38-31(45)29(47-21(2)41)17-23-7-12-26(43)13-8-23/h5-8,10-13,19-20,24,27-29,42-43H,3-4,9,14-18H2,1-2H3,(H,37,44)(H,38,45)(H4,34,35,36)/t20-,24?,27?,28?,29?/m0/s1
• InChI Key: RGNYKGKCLHZFNV-RUKLUMRPSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₄N₆O₈
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.32206238 g/mol
• Topological Polar Surface Area (TPSA): 227.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 16

Synonyms

• DTXSID901322173

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7214	72.14%
Caco-2	-	0.8785	87.85%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6266	62.66%
OATP2B1 inhibitior	-	0.5660	56.60%
OATP1B1 inhibitior	+	0.8763	87.63%
OATP1B3 inhibitior	+	0.9337	93.37%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9002	90.02%
P-glycoprotein inhibitior	+	0.7993	79.93%
P-glycoprotein substrate	+	0.8819	88.19%
CYP3A4 substrate	+	0.7217	72.17%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8209	82.09%
CYP3A4 inhibition	-	0.6859	68.59%
CYP2C9 inhibition	-	0.7466	74.66%
CYP2C19 inhibition	-	0.7090	70.90%
CYP2D6 inhibition	-	0.9184	91.84%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	+	0.5684	56.84%
CYP inhibitory promiscuity	-	0.8191	81.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5976	59.76%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9363	93.63%
Skin irritation	-	0.7775	77.75%
Skin corrosion	-	0.9352	93.52%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4080	40.80%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5271	52.71%
skin sensitisation	-	0.8819	88.19%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5263	52.63%
Acute Oral Toxicity (c)	III	0.6576	65.76%
Estrogen receptor binding	+	0.7992	79.92%
Androgen receptor binding	+	0.7916	79.16%
Thyroid receptor binding	+	0.5856	58.56%
Glucocorticoid receptor binding	+	0.6992	69.92%
Aromatase binding	+	0.5448	54.48%
PPAR gamma	+	0.7677	76.77%
Honey bee toxicity	-	0.6985	69.85%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9239	92.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.40%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.38%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.72%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.99%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	94.46%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.96%	91.11%
CHEMBL4072	P07858	Cathepsin B	93.52%	93.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.66%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.61%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.17%	97.09%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	91.11%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.05%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.48%	95.56%
CHEMBL3891	P07384	Calpain 1	90.16%	93.04%
CHEMBL233	P35372	Mu opioid receptor	89.93%	97.93%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	89.58%	98.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.42%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.71%	98.33%
CHEMBL340	P08684	Cytochrome P450 3A4	88.63%	91.19%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.16%	93.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.13%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.47%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.35%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.01%	96.95%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.88%	97.64%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.50%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.14%	94.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.88%	85.00%
CHEMBL2535	P11166	Glucose transporter	83.64%	98.75%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.36%	89.33%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.44%	96.28%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.40%	83.10%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.88%	82.86%
CHEMBL1255126	O15151	Protein Mdm4	81.77%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.27%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.83%	96.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	80.80%	96.67%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.72%	97.23%
CHEMBL236	P41143	Delta opioid receptor	80.19%	99.35%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684832
• LOTUS: LTS0256727
• wikiData: Q104246281