Chitinovorin B

Details

• Internal ID: d5e0c258-9788-4c6c-9321-4ccd608fd2a1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 7-[(5-amino-5-carboxypentanoyl)amino]-3-[[4-[2-(2-aminopropanoylamino)propanoylamino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES (Canonical): CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(CC(=O)OCC1=C(N2C(C(C2=O)(NC=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O)O)N
• SMILES (Isomeric): CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(CC(=O)OCC1=C(N2C(C(C2=O)(NC=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O)O)N
• InChI: InChI=1S/C29H46N10O12S/c1-13(30)22(44)36-14(2)23(45)37-17(6-4-8-34-28(32)33)18(41)9-20(43)51-10-15-11-52-27-29(35-12-40,26(50)39(27)21(15)25(48)49)38-19(42)7-3-5-16(31)24(46)47/h12-14,16-18,27,41H,3-11,30-31H2,1-2H3,(H,35,40)(H,36,44)(H,37,45)(H,38,42)(H,46,47)(H,48,49)(H4,32,33,34)
• InChI Key: GYGJEMVAHZKULL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆N₁₀O₁₂S
• Molecular Weight: 758.80 g/mol
• Exact Mass: 758.30173811 g/mol
• Topological Polar Surface Area (TPSA): 400.00 Ų
• XlogP: -9.10
• Atomic LogP (AlogP): -4.93
• H-Bond Acceptor: 14
• H-Bond Donor: 11
• Rotatable Bonds: 22

Synonyms

• orb1703608
• SCHEMBL29556917
• AKOS040745665

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5573	55.73%
Caco-2	-	0.8618	86.18%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6935	69.35%
OATP2B1 inhibitior	-	0.7177	71.77%
OATP1B1 inhibitior	+	0.8592	85.92%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6977	69.77%
P-glycoprotein inhibitior	+	0.7341	73.41%
P-glycoprotein substrate	+	0.7968	79.68%
CYP3A4 substrate	+	0.7149	71.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	-	0.9292	92.92%
CYP2C9 inhibition	-	0.7733	77.33%
CYP2C19 inhibition	-	0.7258	72.58%
CYP2D6 inhibition	-	0.8970	89.70%
CYP1A2 inhibition	-	0.7279	72.79%
CYP2C8 inhibition	+	0.6847	68.47%
CYP inhibitory promiscuity	-	0.9521	95.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5134	51.34%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9083	90.83%
Skin irritation	-	0.7487	74.87%
Skin corrosion	-	0.9135	91.35%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6228	62.28%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5442	54.42%
skin sensitisation	-	0.8212	82.12%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.8331	83.31%
Acute Oral Toxicity (c)	III	0.5293	52.93%
Estrogen receptor binding	+	0.8291	82.91%
Androgen receptor binding	+	0.6663	66.63%
Thyroid receptor binding	+	0.5810	58.10%
Glucocorticoid receptor binding	+	0.5761	57.61%
Aromatase binding	+	0.6652	66.52%
PPAR gamma	+	0.7016	70.16%
Honey bee toxicity	-	0.7388	73.88%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.6938	69.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.51%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL236	P41143	Delta opioid receptor	97.78%	99.35%
CHEMBL284	P27487	Dipeptidyl peptidase IV	97.55%	95.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	97.03%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.74%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.52%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	94.33%	98.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.13%	98.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.60%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.29%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.68%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.84%	91.19%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.36%	94.66%
CHEMBL2514	O95665	Neurotensin receptor 2	89.78%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.57%	100.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	89.31%	96.25%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.27%	93.10%
CHEMBL230	P35354	Cyclooxygenase-2	89.22%	89.63%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.03%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.94%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.50%	95.56%
CHEMBL3891	P07384	Calpain 1	88.13%	93.04%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.04%	95.58%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.65%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.44%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.97%	92.32%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.83%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.44%	89.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.43%	85.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	81.76%	96.67%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.48%	95.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.15%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.80%	90.17%
CHEMBL222	P23975	Norepinephrine transporter	80.38%	96.06%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.31%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.06%	94.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.05%	92.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 125725
• LOTUS: LTS0138259
• wikiData: Q105108194