Aspercryptin

Details

• Internal ID: 9faa3a41-d670-4039-b691-76cb27891263
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-N-[(2S)-1-hydroxydodecan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2R,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-(5-hydroxy-7-methoxy-6-methyl-3-oxo-1H-isoindol-2-yl)propanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]octanoyl]amino]butanediamide
• SMILES (Canonical): CCCCCCCCCCC(CO)NC(=O)C(CC(=O)N)NC(=O)C(CCCCCC)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CO)N1CC2=C(C(=C(C=C2C1=O)O)C)OC
• SMILES (Isomeric): CCCCCCCCCC[C@@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCCC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CO)N1CC2=C(C(=C(C=C2C1=O)O)C)OC
• InChI: InChI=1S/C47H79N7O12/c1-8-11-13-15-16-17-18-19-21-31(26-55)49-43(61)35(24-38(48)59)51-42(60)34(22-20-14-12-9-2)50-45(63)39(28(4)10-3)52-46(64)40(30(6)57)53-44(62)36(27-56)54-25-33-32(47(54)65)23-37(58)29(5)41(33)66-7/h23,28,30-31,34-36,39-40,55-58H,8-22,24-27H2,1-7H3,(H2,48,59)(H,49,61)(H,50,63)(H,51,60)(H,52,64)(H,53,62)/t28-,30+,31-,34-,35-,36-,39-,40+/m0/s1
• InChI Key: XPHWGDOKBVDYOP-NQPCGIIESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₉N₇O₁₂
• Molecular Weight: 934.20 g/mol
• Exact Mass: 933.57867098 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9442	94.42%
Caco-2	-	0.8581	85.81%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5014	50.14%
OATP2B1 inhibitior	-	0.7212	72.12%
OATP1B1 inhibitior	+	0.8389	83.89%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.8046	80.46%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9148	91.48%
P-glycoprotein inhibitior	+	0.7412	74.12%
P-glycoprotein substrate	+	0.7786	77.86%
CYP3A4 substrate	+	0.7011	70.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8219	82.19%
CYP3A4 inhibition	-	0.8902	89.02%
CYP2C9 inhibition	-	0.8718	87.18%
CYP2C19 inhibition	-	0.8902	89.02%
CYP2D6 inhibition	-	0.8566	85.66%
CYP1A2 inhibition	-	0.8885	88.85%
CYP2C8 inhibition	+	0.6250	62.50%
CYP inhibitory promiscuity	-	0.9325	93.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6759	67.59%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9001	90.01%
Skin irritation	-	0.7856	78.56%
Skin corrosion	-	0.9309	93.09%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4549	45.49%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5153	51.53%
skin sensitisation	-	0.8872	88.72%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.5356	53.56%
Acute Oral Toxicity (c)	III	0.5838	58.38%
Estrogen receptor binding	+	0.8064	80.64%
Androgen receptor binding	+	0.7040	70.40%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4647	46.47%
Aromatase binding	+	0.6447	64.47%
PPAR gamma	+	0.7399	73.99%
Honey bee toxicity	-	0.8536	85.36%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5019	50.19%
Fish aquatic toxicity	+	0.7184	71.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.16%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.85%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.16%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.28%	97.21%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.17%	91.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.25%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.89%	91.19%
CHEMBL1255126	O15151	Protein Mdm4	88.71%	90.20%
CHEMBL2535	P11166	Glucose transporter	88.31%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.23%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	88.02%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.98%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.77%	98.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.48%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.81%	96.00%
CHEMBL3776	Q14790	Caspase-8	86.15%	97.06%
CHEMBL4581	P52732	Kinesin-like protein 1	85.25%	93.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.74%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.03%	82.38%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	83.28%	85.40%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.16%	93.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.83%	97.29%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.75%	89.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.26%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.51%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.07%	92.08%
CHEMBL4040	P28482	MAP kinase ERK2	80.39%	83.82%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.18%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591473
• LOTUS: LTS0105997
• wikiData: Q105338368