Spumigin 582a

Details

• Internal ID: 40516e9e-abb4-472f-874e-2e6592b71e17
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
• SMILES (Canonical): C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)O)O)C(=O)NC(CCCN=C(N)N)C=O
• SMILES (Isomeric): C1CC(N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O)C(=O)NC(CCCN=C(N)N)C=O
• InChI: InChI=1S/C29H38N6O7/c30-29(31)32-13-1-3-20(17-36)33-26(40)24-4-2-14-35(24)28(42)23(15-18-5-9-21(37)10-6-18)34-27(41)25(39)16-19-7-11-22(38)12-8-19/h5-12,17,20,23-25,37-39H,1-4,13-16H2,(H,33,40)(H,34,41)(H4,30,31,32)/t20?,23-,24?,25+/m0/s1
• InChI Key: NUDLACNKYRKLHR-DBMPWETRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈N₆O₇
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.28019757 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.54
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 14

Synonyms

• DTXSID401046956

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7371	73.71%
Caco-2	-	0.9010	90.10%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7705	77.05%
OATP2B1 inhibitior	-	0.5747	57.47%
OATP1B1 inhibitior	+	0.8854	88.54%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8909	89.09%
P-glycoprotein inhibitior	+	0.7515	75.15%
P-glycoprotein substrate	+	0.8209	82.09%
CYP3A4 substrate	+	0.6828	68.28%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.7653	76.53%
CYP3A4 inhibition	-	0.8216	82.16%
CYP2C9 inhibition	-	0.8472	84.72%
CYP2C19 inhibition	-	0.7960	79.60%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.9099	90.99%
CYP2C8 inhibition	-	0.5680	56.80%
CYP inhibitory promiscuity	-	0.9741	97.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5945	59.45%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9492	94.92%
Skin irritation	-	0.7526	75.26%
Skin corrosion	-	0.9264	92.64%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4943	49.43%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5756	57.56%
skin sensitisation	-	0.8727	87.27%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6672	66.72%
Acute Oral Toxicity (c)	III	0.6584	65.84%
Estrogen receptor binding	+	0.7385	73.85%
Androgen receptor binding	+	0.6776	67.76%
Thyroid receptor binding	+	0.5339	53.39%
Glucocorticoid receptor binding	+	0.6509	65.09%
Aromatase binding	+	0.5830	58.30%
PPAR gamma	+	0.7345	73.45%
Honey bee toxicity	-	0.8341	83.41%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.6826	68.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.19%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.09%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	97.25%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.19%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.00%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.58%	91.11%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.61%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.49%	90.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.47%	97.64%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.29%	91.81%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.29%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	92.20%	90.20%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.97%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.82%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.18%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.68%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.53%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.34%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.78%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.63%	95.56%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	89.22%	83.14%
CHEMBL4123	P30989	Neurotensin receptor 1	88.35%	96.67%
CHEMBL4208	P20618	Proteasome component C5	88.35%	90.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.94%	94.66%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.62%	96.03%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	87.21%	98.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.96%	100.00%
CHEMBL204	P00734	Thrombin	85.92%	96.01%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.61%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.28%	93.00%
CHEMBL2535	P11166	Glucose transporter	83.33%	98.75%
CHEMBL259	P32245	Melanocortin receptor 4	82.75%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.38%	82.69%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.81%	83.10%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.25%	95.00%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 146684837
• LOTUS: LTS0144679
• wikiData: Q105350642