CID 146683238

Details

• Internal ID: 3e53d0c3-926b-42fa-a2e9-57f544266c56
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[(2R,6S,9R,12S,18R,21S,24R,27S,30R,33R)-18-benzyl-9,24-bis[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-17-methyl-2-(4-methylpentyl)-21-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31,34,39-dodecaoxo-6,30-di(propan-2-yl)-1-oxa-5,8,11,14,17,20,23,26,29,32,35-undecazacyclononatriacont-27-yl]propanoic acid
• InChI: InChI=1S/C72H112N18O16/c1-40(2)19-15-22-46-36-56(92)88-60(42(5)6)69(104)84-50(26-17-32-79-72(75)76)65(100)87-54(39-91)63(98)81-38-57(93)90(9)55(34-44-20-11-10-12-21-44)68(103)85-52(33-41(3)4)67(102)82-49(25-16-31-78-71(73)74)64(99)83-51(28-29-58(94)95)66(101)89-61(43(7)8)70(105)86-53(62(97)77-30-18-27-59(96)106-46)35-45-37-80-48-24-14-13-23-47(45)48/h10-14,20-21,23-24,37,40-43,46,49-55,60-61,80,91H,15-19,22,25-36,38-39H2,1-9H3,(H,77,97)(H,81,98)(H,82,102)(H,83,99)(H,84,104)(H,85,103)(H,86,105)(H,87,100)(H,88,92)(H,89,101)(H,94,95)(H4,73,74,78)(H4,75,76,79)/t46-,49-,50-,51+,52+,53-,54+,55-,60+,61-/m1/s1
• InChI Key: JNEZSAFXDDDKDT-RRCXPIHTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₂H₁₁₂N₁₈O₁₆
• Molecular Weight: 1485.80 g/mol
• Exact Mass: 1484.85036956 g/mol
• Topological Polar Surface Area (TPSA): 540.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): -0.86
• H-Bond Acceptor: 17
• H-Bond Donor: 17
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7773	77.73%
Caco-2	-	0.8689	86.89%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4936	49.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8247	82.47%
OATP1B3 inhibitior	+	0.9305	93.05%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9618	96.18%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.8740	87.40%
CYP3A4 substrate	+	0.7520	75.20%
CYP2C9 substrate	-	0.8069	80.69%
CYP2D6 substrate	-	0.8343	83.43%
CYP3A4 inhibition	-	0.5348	53.48%
CYP2C9 inhibition	-	0.7903	79.03%
CYP2C19 inhibition	-	0.7780	77.80%
CYP2D6 inhibition	-	0.9031	90.31%
CYP1A2 inhibition	-	0.8456	84.56%
CYP2C8 inhibition	+	0.7608	76.08%
CYP inhibitory promiscuity	-	0.9600	96.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.7740	77.40%
Skin corrosion	-	0.9248	92.48%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6951	69.51%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8525	85.25%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9399	93.99%
Acute Oral Toxicity (c)	III	0.5473	54.73%
Estrogen receptor binding	-	0.4771	47.71%
Androgen receptor binding	+	0.6931	69.31%
Thyroid receptor binding	+	0.7256	72.56%
Glucocorticoid receptor binding	+	0.8050	80.50%
Aromatase binding	+	0.7853	78.53%
PPAR gamma	+	0.7208	72.08%
Honey bee toxicity	-	0.6878	68.78%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8195	81.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.70%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.55%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.43%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	98.30%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	97.56%	88.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.53%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.34%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.19%	85.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.42%	96.31%
CHEMBL1914	P06276	Butyrylcholinesterase	94.01%	95.00%
CHEMBL220	P22303	Acetylcholinesterase	93.47%	94.45%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	93.30%	85.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.63%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.29%	99.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.25%	94.66%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.04%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.59%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.25%	96.47%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.09%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.07%	89.00%
CHEMBL4071	P08311	Cathepsin G	89.76%	94.64%
CHEMBL3837	P07711	Cathepsin L	87.81%	96.61%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.31%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.29%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.02%	93.99%
CHEMBL2535	P11166	Glucose transporter	86.81%	98.75%
CHEMBL1949	P62937	Cyclophilin A	86.41%	98.57%
CHEMBL1781	P11387	DNA topoisomerase I	86.24%	97.00%
CHEMBL4581	P52732	Kinesin-like protein 1	85.99%	93.18%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.64%	99.23%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	85.40%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	85.38%	98.59%
CHEMBL1937	Q92769	Histone deacetylase 2	85.29%	94.75%
CHEMBL3384	Q16512	Protein kinase N1	83.62%	80.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.05%	91.71%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.06%	91.81%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.05%	89.67%
CHEMBL3729	P22748	Carbonic anhydrase IV	81.92%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.70%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.60%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.38%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683238
• LOTUS: LTS0261510
• wikiData: Q105131874