Divercin V41

Details

• Internal ID: 029b47e7-cd3b-466c-a387-d08d22fd64f5
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[6-amino-2-[[(3S)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[1-[[3-(4-hydroxyphenyl)-1-[[1-(methylamino)-3-(methyldisulfanyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide
• SMILES (Canonical): CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CSSC)C(=O)NC)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)N
• SMILES (Isomeric): C[C@@H](C(C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CSSC)C(=O)NC)N)O
• InChI: InChI=1S/C55H79N13O15S2/c1-29(2)47(55(83)66-40(24-33-13-19-36(72)20-14-33)53(81)67-42(28-85-84-5)48(76)59-4)68-45(75)27-61-50(78)41(25-43(57)73)62-44(74)26-60-49(77)38(22-31-9-15-34(70)16-10-31)64-52(80)39(23-32-11-17-35(71)18-12-32)65-51(79)37(8-6-7-21-56)63-54(82)46(58)30(3)69/h9-20,29-30,37-42,46-47,69-72H,6-8,21-28,56,58H2,1-5H3,(H2,57,73)(H,59,76)(H,60,77)(H,61,78)(H,62,74)(H,63,82)(H,64,80)(H,65,79)(H,66,83)(H,67,81)(H,68,75)/t30-,37?,38?,39?,40?,41?,42?,46?,47?/m0/s1
• InChI Key: UGRHRSSMRJQGMG-XYCYVNRRSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₉N₁₃O₁₅S₂
• Molecular Weight: 1226.40 g/mol
• Exact Mass: 1225.52600121 g/mol
• Topological Polar Surface Area (TPSA): 518.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -3.42
• H-Bond Acceptor: 19
• H-Bond Donor: 17
• Rotatable Bonds: 36

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8621	86.21%
Caco-2	-	0.8667	86.67%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6832	68.32%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8658	86.58%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9614	96.14%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.8392	83.92%
CYP3A4 substrate	+	0.6909	69.09%
CYP2C9 substrate	-	0.6109	61.09%
CYP2D6 substrate	-	0.7616	76.16%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8016	80.16%
CYP2C19 inhibition	-	0.7328	73.28%
CYP2D6 inhibition	-	0.7861	78.61%
CYP1A2 inhibition	-	0.8620	86.20%
CYP2C8 inhibition	+	0.6601	66.01%
CYP inhibitory promiscuity	-	0.9378	93.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6494	64.94%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.7823	78.23%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7149	71.49%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.8682	86.82%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4815	48.15%
Acute Oral Toxicity (c)	III	0.6759	67.59%
Estrogen receptor binding	+	0.6806	68.06%
Androgen receptor binding	+	0.7964	79.64%
Thyroid receptor binding	+	0.6488	64.88%
Glucocorticoid receptor binding	+	0.6923	69.23%
Aromatase binding	+	0.7187	71.87%
PPAR gamma	+	0.7045	70.45%
Honey bee toxicity	-	0.7770	77.70%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8902	89.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.52%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.86%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.22%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	97.75%	90.20%
CHEMBL4040	P28482	MAP kinase ERK2	97.30%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.78%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.64%	99.17%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	95.78%	85.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.18%	91.11%
CHEMBL2514	O95665	Neurotensin receptor 2	95.18%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.02%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.51%	95.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.91%	98.05%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.75%	93.10%
CHEMBL3038469	P24941	CDK2/Cyclin A	93.63%	91.38%
CHEMBL236	P41143	Delta opioid receptor	90.52%	99.35%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.71%	96.67%
CHEMBL221	P23219	Cyclooxygenase-1	89.28%	90.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.82%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.77%	90.71%
CHEMBL2535	P11166	Glucose transporter	88.68%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.93%	99.15%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.82%	82.86%
CHEMBL4581	P52732	Kinesin-like protein 1	87.77%	93.18%
CHEMBL3018	Q9Y5Y6	Matriptase	87.77%	98.33%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.52%	89.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.13%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	86.73%	98.94%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	86.72%	88.00%
CHEMBL3401	O75469	Pregnane X receptor	85.70%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.57%	95.89%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	84.58%	96.28%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.27%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.69%	95.56%
CHEMBL3891	P07384	Calpain 1	82.26%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.20%	93.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.19%	92.29%
CHEMBL249	P25103	Neurokinin 1 receptor	81.63%	99.17%
CHEMBL4393	P39900	Matrix metalloproteinase 12	81.27%	92.22%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	80.45%	98.75%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.04%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583212
• LOTUS: LTS0120952
• wikiData: Q75057141