(2S,3S)-2-[[(2S,3S)-2-[[(2S)-1-[(3S,9S,12S,15S,18S,20R,24S,30S,33S)-15-[(2S)-butan-2-yl]-12,24-bis[(2R)-butan-2-yl]-20-hydroxy-9,30-bis(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]-3-methylpentanoyl]amino]-3-methylpentanoic acid

Details

• Internal ID: ccf41206-39ef-4d24-bceb-e402bcffe8c4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S,3S)-2-[[(2S,3S)-2-[[(2S)-1-[(3S,9S,12S,15S,18S,20R,24S,30S,33S)-15-[(2S)-butan-2-yl]-12,24-bis[(2R)-butan-2-yl]-20-hydroxy-9,30-bis(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]-3-methylpentanoyl]amino]-3-methylpentanoic acid
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(=CNC(C(=O)N4CC(CC4C(=O)N1)O)C(C)CC)C(=O)N5CCCC5C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)O)CC(C)C)CC(C)C)C(C)CC
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NC(=CN[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N1)O)[C@H](C)CC)C(=O)N5CCC[C@H]5C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)CC(C)C)CC(C)C)[C@H](C)CC
• InChI: InChI=1S/C65H108N12O14/c1-15-36(10)49-58(83)68-43(30-35(8)9)61(86)76-28-22-25-47(76)63(88)75-27-21-23-45(75)55(80)67-42(29-34(6)7)54(79)69-44(62(87)74-26-20-24-46(74)56(81)70-51(38(12)17-3)60(85)73-53(65(90)91)40(14)19-5)32-66-52(39(13)18-4)64(89)77-33-41(78)31-48(77)57(82)71-50(37(11)16-2)59(84)72-49/h32,34-43,45-53,66,78H,15-31,33H2,1-14H3,(H,67,80)(H,68,83)(H,69,79)(H,70,81)(H,71,82)(H,72,84)(H,73,85)(H,90,91)/t36-,37+,38+,39-,40+,41-,42+,43+,45+,46+,47+,48+,49+,50+,51+,52+,53+/m1/s1
• InChI Key: PZMPSWPISSSZRF-DESGZLHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₀₈N₁₂O₁₄
• Molecular Weight: 1281.60 g/mol
• Exact Mass: 1280.81079617 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7515	75.15%
Caco-2	-	0.8591	85.91%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7331	73.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8214	82.14%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	0.9246	92.46%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9618	96.18%
P-glycoprotein inhibitior	+	0.7415	74.15%
P-glycoprotein substrate	+	0.8574	85.74%
CYP3A4 substrate	+	0.7252	72.52%
CYP2C9 substrate	-	0.8073	80.73%
CYP2D6 substrate	-	0.8476	84.76%
CYP3A4 inhibition	-	0.9328	93.28%
CYP2C9 inhibition	-	0.8742	87.42%
CYP2C19 inhibition	-	0.8399	83.99%
CYP2D6 inhibition	-	0.9407	94.07%
CYP1A2 inhibition	-	0.8978	89.78%
CYP2C8 inhibition	+	0.6679	66.79%
CYP inhibitory promiscuity	-	0.9707	97.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5328	53.28%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7762	77.62%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3624	36.24%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.7103	71.03%
skin sensitisation	-	0.8786	87.86%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7064	70.64%
Acute Oral Toxicity (c)	III	0.6247	62.47%
Estrogen receptor binding	+	0.6955	69.55%
Androgen receptor binding	+	0.7535	75.35%
Thyroid receptor binding	+	0.5982	59.82%
Glucocorticoid receptor binding	+	0.7305	73.05%
Aromatase binding	+	0.7061	70.61%
PPAR gamma	+	0.7982	79.82%
Honey bee toxicity	-	0.7311	73.11%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8609	86.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	98.62%	96.31%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.73%	94.66%
CHEMBL332	P03956	Matrix metalloproteinase-1	96.09%	94.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	95.59%	82.38%
CHEMBL221	P23219	Cyclooxygenase-1	95.57%	90.17%
CHEMBL321	P14780	Matrix metalloproteinase 9	94.19%	92.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.99%	97.09%
CHEMBL2514	O95665	Neurotensin receptor 2	93.78%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.76%	98.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.07%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.96%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.96%	90.71%
CHEMBL4801	P29466	Caspase-1	92.53%	96.85%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.53%	97.64%
CHEMBL230	P35354	Cyclooxygenase-2	92.02%	89.63%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.70%	97.14%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.45%	95.00%
CHEMBL4208	P20618	Proteasome component C5	90.88%	90.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	90.33%	97.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.24%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.20%	88.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.72%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.59%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.06%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.00%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.77%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.25%	90.24%
CHEMBL2443	P49862	Kallikrein 7	87.01%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.67%	95.89%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	86.58%	96.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.22%	91.11%
CHEMBL3837	P07711	Cathepsin L	86.21%	96.61%
CHEMBL228	P31645	Serotonin transporter	85.94%	95.51%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.79%	91.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.16%	93.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.44%	96.38%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.30%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	83.68%	95.93%
CHEMBL299	P17252	Protein kinase C alpha	83.33%	98.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.29%	92.86%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.88%	98.77%
CHEMBL3524	P56524	Histone deacetylase 4	82.74%	92.97%
CHEMBL4123	P30989	Neurotensin receptor 1	82.48%	96.67%
CHEMBL255	P29275	Adenosine A2b receptor	82.23%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.63%	99.23%
CHEMBL238	Q01959	Dopamine transporter	81.60%	95.88%
CHEMBL283	P08254	Matrix metalloproteinase 3	81.44%	97.29%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.87%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.75%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.43%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162819856
• LOTUS: LTS0001838
• wikiData: Q105217029