3-[(3S,9S,12S,15S,18S,20R,24S,26Z,30S,33S)-27-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-bis[(2S)-butan-2-yl]-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid

Details

• Internal ID: 7aa27498-bb0d-4240-99f1-aa9b4c748b34
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 3-[(3S,9S,12S,15S,18S,20R,24S,26Z,30S,33S)-27-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-bis[(2S)-butan-2-yl]-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(=CNC(C(=O)N4CC(CC4C(=O)NC(C(=O)N1)CCC(=O)O)O)C(C)CC)C(=O)N5CCCC5C(=O)NC(CC(C)C)C(=O)NC(CC6=CC=CC=C6)C(=O)N)CC(C)C)C(C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N/C(=C\N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@H](C(=O)N1)CCC(=O)O)O)[C@@H](C)CC)/C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N)CC(C)C)C(C)C
• InChI: InChI=1S/C66H101N13O15/c1-11-38(9)53-62(90)74-52(37(7)8)65(93)78-28-18-23-49(78)64(92)77-27-17-22-48(77)60(88)72-45(30-36(5)6)58(86)73-46(33-68-54(39(10)12-2)66(94)79-34-41(80)32-50(79)61(89)69-42(56(84)75-53)24-25-51(81)82)63(91)76-26-16-21-47(76)59(87)71-44(29-35(3)4)57(85)70-43(55(67)83)31-40-19-14-13-15-20-40/h13-15,19-20,33,35-39,41-45,47-50,52-54,68,80H,11-12,16-18,21-32,34H2,1-10H3,(H2,67,83)(H,69,89)(H,70,85)(H,71,87)(H,72,88)(H,73,86)(H,74,90)(H,75,84)(H,81,82)/b46-33-/t38-,39-,41+,42-,43-,44-,45-,47-,48-,49-,50-,52-,53-,54-/m0/s1
• InChI Key: WSNONXGZAQRQBF-ZYXJJOLVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₁₀₁N₁₃O₁₅
• Molecular Weight: 1316.60 g/mol
• Exact Mass: 1315.75400957 g/mol
• Topological Polar Surface Area (TPSA): 398.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 0.19
• H-Bond Acceptor: 15
• H-Bond Donor: 11
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8522	85.22%
Caco-2	-	0.8636	86.36%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6865	68.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8235	82.35%
OATP1B3 inhibitior	+	0.9255	92.55%
MATE1 inhibitior	-	0.9046	90.46%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9595	95.95%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8873	88.73%
CYP3A4 substrate	+	0.7497	74.97%
CYP2C9 substrate	-	0.8026	80.26%
CYP2D6 substrate	-	0.8407	84.07%
CYP3A4 inhibition	-	0.8563	85.63%
CYP2C9 inhibition	-	0.8718	87.18%
CYP2C19 inhibition	-	0.8070	80.70%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7810	78.10%
CYP inhibitory promiscuity	-	0.9545	95.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5610	56.10%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7771	77.71%
Skin corrosion	-	0.9205	92.05%
Ames mutagenesis	-	0.7364	73.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3627	36.27%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6392	63.92%
skin sensitisation	-	0.8748	87.48%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6929	69.29%
Acute Oral Toxicity (c)	III	0.5645	56.45%
Estrogen receptor binding	+	0.6692	66.92%
Androgen receptor binding	+	0.7495	74.95%
Thyroid receptor binding	+	0.6413	64.13%
Glucocorticoid receptor binding	+	0.7807	78.07%
Aromatase binding	+	0.7307	73.07%
PPAR gamma	+	0.8149	81.49%
Honey bee toxicity	-	0.6642	66.42%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9375	93.75%

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%
CHEMBL221	P23219	Cyclooxygenase-1	99.95%	90.17%
CHEMBL3837	P07711	Cathepsin L	99.87%	96.61%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.61%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.09%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	98.76%	91.81%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.25%	98.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	97.83%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	97.14%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.71%	97.09%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	95.36%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	95.17%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.06%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	94.62%	89.63%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.62%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.61%	93.56%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	94.54%	97.79%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.05%	96.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.92%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.74%	82.38%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	93.63%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.21%	90.71%
CHEMBL1801	P00747	Plasminogen	92.87%	92.44%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.77%	96.47%
CHEMBL4801	P29466	Caspase-1	92.67%	96.85%
CHEMBL2514	O95665	Neurotensin receptor 2	92.65%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.55%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.66%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.30%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.13%	95.89%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	89.98%	97.43%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	89.53%	98.24%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.50%	94.66%
CHEMBL340	P08684	Cytochrome P450 3A4	89.37%	91.19%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	89.29%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.75%	88.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.60%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.25%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	87.84%	90.20%
CHEMBL4071	P08311	Cathepsin G	86.49%	94.64%
CHEMBL228	P31645	Serotonin transporter	86.36%	95.51%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	86.00%	96.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.20%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	84.87%	98.10%
CHEMBL4123	P30989	Neurotensin receptor 1	84.78%	96.67%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.28%	97.50%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	84.24%	96.67%
CHEMBL3729	P22748	Carbonic anhydrase IV	82.82%	99.23%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.70%	96.31%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	82.20%	98.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.66%	96.90%
CHEMBL274	P51681	C-C chemokine receptor type 5	81.43%	98.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.73%	99.23%
CHEMBL5028	O14672	ADAM10	80.57%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.20%	95.89%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	80.02%	94.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122183785
• LOTUS: LTS0185944
• wikiData: Q105311983