Trichokonin-VII

Details

• Internal ID: e20164d8-a020-4019-8ffe-8f15488d3f06
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[5-amino-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-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)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=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)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C91H151N23O24/c1-27-91(26,82(137)103-56(36-39-61(93)118)70(125)102-55(35-38-60(92)117)69(124)99-54(45-115)43-53-32-29-28-30-33-53)113-81(136)89(22,23)112-74(129)64(47(4)5)104-73(128)59-34-31-41-114(59)83(138)90(24,25)110-72(127)58(42-46(2)3)100-63(120)44-95-76(131)84(12,13)111-75(130)65(48(6)7)105-80(135)88(20,21)109-71(126)57(37-40-62(94)119)101-66(121)49(8)96-78(133)86(16,17)107-68(123)51(10)98-79(134)87(18,19)108-67(122)50(9)97-77(132)85(14,15)106-52(11)116/h28-30,32-33,46-51,54-59,64-65,115H,27,31,34-45H2,1-26H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,131)(H,96,133)(H,97,132)(H,98,134)(H,99,124)(H,100,120)(H,101,121)(H,102,125)(H,103,137)(H,104,128)(H,105,135)(H,106,116)(H,107,123)(H,108,122)(H,109,126)(H,110,127)(H,111,130)(H,112,129)(H,113,136)
• InChI Key: DSYPJJKVKMKZTF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉₁H₁₅₁N₂₃O₂₄
• Molecular Weight: 1951.30 g/mol
• Exact Mass: 1950.13023278 g/mol
• Topological Polar Surface Area (TPSA): 723.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -5.04
• H-Bond Acceptor: 24
• H-Bond Donor: 23
• Rotatable Bonds: 55

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9248	92.48%
Caco-2	-	0.8593	85.93%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5562	55.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8341	83.41%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9582	95.82%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8720	87.20%
CYP3A4 substrate	+	0.7460	74.60%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	+	0.6427	64.27%
CYP2C9 inhibition	-	0.8636	86.36%
CYP2C19 inhibition	-	0.6887	68.87%
CYP2D6 inhibition	-	0.8395	83.95%
CYP1A2 inhibition	-	0.9226	92.26%
CYP2C8 inhibition	+	0.7305	73.05%
CYP inhibitory promiscuity	-	0.9418	94.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6434	64.34%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7940	79.40%
Skin corrosion	-	0.9023	90.23%
Ames mutagenesis	-	0.7278	72.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7082	70.82%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5782	57.82%
skin sensitisation	-	0.8864	88.64%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8175	81.75%
Acute Oral Toxicity (c)	III	0.6539	65.39%
Estrogen receptor binding	-	0.5959	59.59%
Androgen receptor binding	+	0.7567	75.67%
Thyroid receptor binding	+	0.7832	78.32%
Glucocorticoid receptor binding	+	0.8360	83.60%
Aromatase binding	+	0.8154	81.54%
PPAR gamma	+	0.8000	80.00%
Honey bee toxicity	-	0.7346	73.46%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8016	80.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.46%	94.45%
CHEMBL3837	P07711	Cathepsin L	98.86%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.72%	98.33%
CHEMBL1914	P06276	Butyrylcholinesterase	98.02%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.30%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	95.89%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.50%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.45%	97.64%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.94%	100.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.85%	98.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.52%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	93.28%	91.19%
CHEMBL2514	O95665	Neurotensin receptor 2	93.23%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.93%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.88%	97.09%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	92.58%	96.03%
CHEMBL2664	P23526	Adenosylhomocysteinase	91.90%	86.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.76%	96.47%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.74%	97.23%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	91.66%	98.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.61%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	91.03%	93.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.98%	82.69%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.82%	99.17%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.48%	83.14%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.27%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.57%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.35%	95.56%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	85.26%	97.43%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.09%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.79%	96.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.75%	97.50%
CHEMBL2535	P11166	Glucose transporter	84.67%	98.75%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.47%	92.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.68%	94.45%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.77%	89.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.75%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	82.59%	95.38%
CHEMBL5028	O14672	ADAM10	81.94%	97.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.81%	83.10%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.68%	88.42%
CHEMBL230	P35354	Cyclooxygenase-2	81.49%	89.63%
CHEMBL4123	P30989	Neurotensin receptor 1	81.42%	96.67%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.89%	81.29%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.48%	93.03%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.41%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.16%	90.71%
CHEMBL236	P41143	Delta opioid receptor	80.12%	99.35%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75069665
• LOTUS: LTS0129679
• wikiData: Q77279884