(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-1-[(3S,9S,15S,18S,24S,26Z,30S,33S)-15,24,30-tribenzyl-9-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-ene-27-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]butanedioic acid

Details

• Internal ID: c0a56d2e-c542-4ae0-a4fe-20878bf11019
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-1-[(3S,9S,15S,18S,24S,26Z,30S,33S)-15,24,30-tribenzyl-9-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-ene-27-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]butanedioic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C3=CNC(C(=O)N4CCCC4C(=O)NC(C(=O)NCC(=O)NC(C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(C(=O)N3)CC7=CC=CC=C7)CC(C)C)CC8=CC=CC=C8)CC9=CC=CC=C9
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)/C/3=C/N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N3)CC7=CC=CC=C7)CC(C)C)CC8=CC=CC=C8)CC9=CC=CC=C9
• InChI: InChI=1S/C77H97N13O16/c1-5-47(4)65(72(100)84-57(77(105)106)43-64(92)93)86-68(96)54(41-50-26-14-8-15-27-50)83-70(98)60-31-19-35-88(60)75(103)58-44-78-55(42-51-28-16-9-17-29-51)73(101)87-34-18-30-59(87)69(97)81-52(39-48-22-10-6-11-23-48)66(94)79-45-63(91)80-56(38-46(2)3)74(102)90-37-21-33-62(90)76(104)89-36-20-32-61(89)71(99)82-53(67(95)85-58)40-49-24-12-7-13-25-49/h6-17,22-29,44,46-47,52-57,59-62,65,78H,5,18-21,30-43,45H2,1-4H3,(H,79,94)(H,80,91)(H,81,97)(H,82,99)(H,83,98)(H,84,100)(H,85,95)(H,86,96)(H,92,93)(H,105,106)/b58-44-/t47-,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,65-/m0/s1
• InChI Key: MXQPYQNVFGFAGA-YZQQKWKOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₇H₉₇N₁₃O₁₆
• Molecular Weight: 1460.70 g/mol
• Exact Mass: 1459.71762406 g/mol
• Topological Polar Surface Area (TPSA): 401.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 15
• H-Bond Donor: 11
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7913	79.13%
Caco-2	-	0.8671	86.71%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7032	70.32%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8282	82.82%
OATP1B3 inhibitior	+	0.9213	92.13%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9687	96.87%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.8600	86.00%
CYP3A4 substrate	+	0.7395	73.95%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	-	0.8478	84.78%
CYP2C9 inhibition	-	0.7749	77.49%
CYP2C19 inhibition	-	0.7803	78.03%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	-	0.8859	88.59%
CYP2C8 inhibition	+	0.7505	75.05%
CYP inhibitory promiscuity	-	0.8828	88.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6135	61.35%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.7775	77.75%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7237	72.37%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8773	87.73%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5999	59.99%
Acute Oral Toxicity (c)	III	0.5956	59.56%
Estrogen receptor binding	+	0.6333	63.33%
Androgen receptor binding	+	0.7557	75.57%
Thyroid receptor binding	+	0.6730	67.30%
Glucocorticoid receptor binding	+	0.7847	78.47%
Aromatase binding	+	0.7339	73.39%
PPAR gamma	+	0.7611	76.11%
Honey bee toxicity	-	0.7314	73.14%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9823	98.23%

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%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.23%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	99.13%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.06%	96.09%
CHEMBL3837	P07711	Cathepsin L	98.87%	96.61%
CHEMBL4801	P29466	Caspase-1	98.46%	96.85%
CHEMBL3524	P56524	Histone deacetylase 4	98.46%	92.97%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.35%	98.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	97.12%	82.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	96.86%	97.14%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.58%	98.24%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.29%	96.31%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	95.88%	97.43%
CHEMBL2514	O95665	Neurotensin receptor 2	95.79%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	94.24%	95.93%
CHEMBL4123	P30989	Neurotensin receptor 1	93.09%	96.67%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.80%	94.66%
CHEMBL255	P29275	Adenosine A2b receptor	92.61%	98.59%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.22%	88.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.00%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.55%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.54%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.39%	93.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.25%	85.14%
CHEMBL4071	P08311	Cathepsin G	90.00%	94.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.92%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.40%	90.71%
CHEMBL4447	Q9Y337	Kallikrein 5	89.01%	87.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.44%	95.00%
CHEMBL1255126	O15151	Protein Mdm4	88.35%	90.20%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.27%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.44%	93.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.02%	88.42%
CHEMBL340	P08684	Cytochrome P450 3A4	85.84%	91.19%
CHEMBL4208	P20618	Proteasome component C5	85.74%	90.00%
CHEMBL3202	P48147	Prolyl endopeptidase	85.44%	90.65%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.98%	82.69%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.72%	92.12%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.24%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.21%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	83.86%	89.63%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.83%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.50%	91.81%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.24%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.15%	96.90%
CHEMBL3468	P55210	Caspase-7	81.80%	95.68%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.59%	95.89%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.31%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122183786
• LOTUS: LTS0090190
• wikiData: Q105174514