Atroviridin-Catr

Details

• Internal ID: a28b1cc4-fd25-471d-bf16-34a2e13fa456
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediamide
• SMILES (Canonical): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C94H155N23O24/c1-27-94(26,83(139)104-57(38-41-63(96)121)70(126)102-56(37-40-62(95)120)69(125)100-55(48-118)46-54-33-29-28-30-34-54)115-82(138)91(20,21)113-75(131)66(50(4)5)105-73(129)60-35-31-43-116(60)85(141)93(24,25)110-72(128)59(45-49(2)3)101-65(123)47-98-77(133)86(10,11)112-76(132)67(51(6)7)106-80(136)88(14,15)109-71(127)58(39-42-64(97)122)103-79(135)89(16,17)114-81(137)90(18,19)108-68(124)52(8)99-78(134)87(12,13)111-74(130)61-36-32-44-117(61)84(140)92(22,23)107-53(9)119/h28-30,33-34,49-52,55-61,66-67,118H,27,31-32,35-48H2,1-26H3,(H2,95,120)(H2,96,121)(H2,97,122)(H,98,133)(H,99,134)(H,100,125)(H,101,123)(H,102,126)(H,103,135)(H,104,139)(H,105,129)(H,106,136)(H,107,119)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)(H,115,138)
• InChI Key: ZTNPFPGCXCKWDW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₄H₁₅₅N₂₃O₂₄
• Molecular Weight: 1991.40 g/mol
• Exact Mass: 1991.16488774 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -4.16
• H-Bond Acceptor: 24
• H-Bond Donor: 22
• Rotatable Bonds: 54

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9130	91.30%
Caco-2	-	0.8591	85.91%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5637	56.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8327	83.27%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9627	96.27%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8712	87.12%
CYP3A4 substrate	+	0.7474	74.74%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	+	0.7307	73.07%
CYP2C9 inhibition	-	0.8550	85.50%
CYP2C19 inhibition	-	0.6710	67.10%
CYP2D6 inhibition	-	0.8452	84.52%
CYP1A2 inhibition	-	0.9275	92.75%
CYP2C8 inhibition	+	0.7394	73.94%
CYP inhibitory promiscuity	-	0.9541	95.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6304	63.04%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7940	79.40%
Skin corrosion	-	0.8952	89.52%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7135	71.35%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5782	57.82%
skin sensitisation	-	0.8822	88.22%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8263	82.63%
Acute Oral Toxicity (c)	III	0.6564	65.64%
Estrogen receptor binding	-	0.6073	60.73%
Androgen receptor binding	+	0.7661	76.61%
Thyroid receptor binding	+	0.8021	80.21%
Glucocorticoid receptor binding	+	0.8559	85.59%
Aromatase binding	+	0.8248	82.48%
PPAR gamma	+	0.8069	80.69%
Honey bee toxicity	-	0.7291	72.91%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7750	77.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.33%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	99.00%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.68%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.30%	93.56%
CHEMBL1914	P06276	Butyrylcholinesterase	95.75%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.50%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.45%	97.64%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.73%	98.24%
CHEMBL221	P23219	Cyclooxygenase-1	94.09%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.63%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.32%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	93.28%	91.19%
CHEMBL2514	O95665	Neurotensin receptor 2	93.13%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.88%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	92.58%	96.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.44%	97.09%
CHEMBL2664	P23526	Adenosylhomocysteinase	91.90%	86.67%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	91.50%	98.94%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.32%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.31%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.98%	82.69%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.70%	99.17%
CHEMBL1873	P00750	Tissue-type plasminogen activator	89.64%	93.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.35%	97.23%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	86.93%	97.50%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	86.55%	97.43%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.39%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.35%	95.56%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	86.34%	83.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.16%	95.89%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.15%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.48%	96.00%
CHEMBL2535	P11166	Glucose transporter	84.45%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.14%	95.89%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.87%	89.33%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.72%	92.80%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.97%	83.10%
CHEMBL5028	O14672	ADAM10	81.94%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.65%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	81.61%	95.38%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.42%	88.42%
CHEMBL4123	P30989	Neurotensin receptor 1	81.42%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.93%	90.71%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.60%	81.29%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.41%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.00%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588590
• LOTUS: LTS0234297
• wikiData: Q104202775