3-[(1S,4S,10S,13S,16S,19S,25S,31S,34S,42S)-13-(2-amino-2-oxoethyl)-19-[3-(diaminomethylideneamino)propyl]-25-[(4-hydroxyphenyl)methyl]-42-(3-methylbut-2-enyl)-31-(2-methylpropyl)-2,5,11,14,17,20,23,26,29,32-decaoxo-4-propan-2-yl-3,6,12,15,18,21,24,27,30,33,35-undecazapentacyclo[31.10.0.06,10.034,42.036,41]tritetraconta-36,38,40-trien-16-yl]propanoic acid

Details

• Internal ID: f8b3100e-1322-4550-8d57-6bcf00c28b01
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[(1S,4S,10S,13S,16S,19S,25S,31S,34S,42S)-13-(2-amino-2-oxoethyl)-19-[3-(diaminomethylideneamino)propyl]-25-[(4-hydroxyphenyl)methyl]-42-(3-methylbut-2-enyl)-31-(2-methylpropyl)-2,5,11,14,17,20,23,26,29,32-decaoxo-4-propan-2-yl-3,6,12,15,18,21,24,27,30,33,35-undecazapentacyclo[31.10.0.06,10.034,42.036,41]tritetraconta-36,38,40-trien-16-yl]propanoic acid
• SMILES (Canonical): CC(C)CC1C(=O)N2C(CC3(C2NC4=CC=CC=C43)CC=C(C)C)C(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CC6=CC=C(C=C6)O)CCCN=C(N)N)CCC(=O)O)CC(=O)N)C(C)C
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2NC4=CC=CC=C43)CC=C(C)C)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CC6=CC=C(C=C6)O)CCCN=C(N)N)CCC(=O)O)CC(=O)N)C(C)C
• InChI: InChI=1S/C60H85N15O14/c1-31(2)21-22-60-28-44-55(87)73-49(33(5)6)57(89)74-24-10-14-43(74)54(86)71-41(27-45(61)77)53(85)70-39(19-20-48(80)81)52(84)69-38(13-9-23-64-59(62)63)50(82)65-29-46(78)67-40(26-34-15-17-35(76)18-16-34)51(83)66-30-47(79)68-42(25-32(3)4)56(88)75(44)58(60)72-37-12-8-7-11-36(37)60/h7-8,11-12,15-18,21,32-33,38-44,49,58,72,76H,9-10,13-14,19-20,22-30H2,1-6H3,(H2,61,77)(H,65,82)(H,66,83)(H,67,78)(H,68,79)(H,69,84)(H,70,85)(H,71,86)(H,73,87)(H,80,81)(H4,62,63,64)/t38-,39-,40-,41-,42-,43-,44-,49-,58-,60-/m0/s1
• InChI Key: VMYFCWSHTOSIJD-FXNALBBYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₈₅N₁₅O₁₄
• Molecular Weight: 1240.40 g/mol
• Exact Mass: 1239.64004244 g/mol
• Topological Polar Surface Area (TPSA): 451.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): -1.78
• H-Bond Acceptor: 15
• H-Bond Donor: 14
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9546	95.46%
Caco-2	-	0.8673	86.73%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5643	56.43%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8308	83.08%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9347	93.47%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.8855	88.55%
CYP3A4 substrate	+	0.7424	74.24%
CYP2C9 substrate	-	0.6064	60.64%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.9103	91.03%
CYP2C9 inhibition	-	0.7438	74.38%
CYP2C19 inhibition	-	0.7243	72.43%
CYP2D6 inhibition	-	0.8791	87.91%
CYP1A2 inhibition	-	0.8215	82.15%
CYP2C8 inhibition	+	0.8275	82.75%
CYP inhibitory promiscuity	-	0.8579	85.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5684	56.84%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.7560	75.60%
Skin corrosion	-	0.9203	92.03%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6478	64.78%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8335	83.35%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.7186	71.86%
Acute Oral Toxicity (c)	III	0.5519	55.19%
Estrogen receptor binding	+	0.6718	67.18%
Androgen receptor binding	+	0.7367	73.67%
Thyroid receptor binding	+	0.6565	65.65%
Glucocorticoid receptor binding	+	0.7125	71.25%
Aromatase binding	+	0.7409	74.09%
PPAR gamma	+	0.7527	75.27%
Honey bee toxicity	-	0.6927	69.27%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9866	98.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.48%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.32%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.82%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	97.65%	93.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	96.33%	82.38%
CHEMBL1902	P62942	FK506-binding protein 1A	96.01%	97.05%
CHEMBL3524	P56524	Histone deacetylase 4	96.01%	92.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.96%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.56%	90.08%
CHEMBL4071	P08311	Cathepsin G	93.82%	94.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.54%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.06%	97.64%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.09%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.18%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.12%	95.89%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	90.43%	97.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.36%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.72%	94.62%
CHEMBL1937	Q92769	Histone deacetylase 2	88.87%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.65%	88.56%
CHEMBL204	P00734	Thrombin	88.47%	96.01%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.41%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.79%	82.69%
CHEMBL217	P14416	Dopamine D2 receptor	87.76%	95.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.89%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.75%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.82%	95.00%
CHEMBL4447	Q9Y337	Kallikrein 5	85.54%	87.50%
CHEMBL236	P41143	Delta opioid receptor	84.65%	99.35%
CHEMBL221	P23219	Cyclooxygenase-1	84.63%	90.17%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	84.63%	96.67%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.09%	85.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.00%	100.00%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	83.67%	85.83%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.33%	93.03%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	82.03%	87.16%
CHEMBL2535	P11166	Glucose transporter	81.89%	98.75%
CHEMBL228	P31645	Serotonin transporter	81.73%	95.51%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.56%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.23%	96.90%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.57%	95.50%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	80.52%	99.09%
CHEMBL4208	P20618	Proteasome component C5	80.26%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.19%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162888531
• LOTUS: LTS0116928
• wikiData: Q105289392