2-[15-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-27-butoxy-18-[hydroxy-(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-25-(3,4,5-trihydroxyoxan-2-yl)oxy-1,4,7,10,13,16,19,22-octazacyclooctacos-9-yl]acetamide

Details

• Internal ID: d6357368-5a50-439a-bbb5-421a78bb01d4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[15-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-27-butoxy-18-[hydroxy-(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-25-(3,4,5-trihydroxyoxan-2-yl)oxy-1,4,7,10,13,16,19,22-octazacyclooctacos-9-yl]acetamide
• SMILES (Canonical): CCCCOC1CC(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1)CC(=O)N)CO)CC(=O)N)CCCCN)C(C2=CC=C(C=C2)O)O)CC3=CNC4=CC=CC=C43)OC5C(C(C(CO5)O)O)O
• SMILES (Isomeric): CCCCOC1CC(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1)CC(=O)N)CO)CC(=O)N)CCCCN)C(C2=CC=C(C=C2)O)O)CC3=CNC4=CC=CC=C43)OC5C(C(C(CO5)O)O)O
• InChI: InChI=1S/C54H78N12O19/c1-2-3-16-83-31-18-30(85-54-47(76)46(75)39(69)26-84-54)19-42(72)61-35(17-28-22-58-33-9-5-4-8-32(28)33)51(80)66-44(45(74)27-11-13-29(68)14-12-27)53(82)63-34(10-6-7-15-55)48(77)60-24-43(73)62-37(21-41(57)71)50(79)65-38(25-67)52(81)64-36(20-40(56)70)49(78)59-23-31/h4-5,8-9,11-14,22,30-31,34-39,44-47,54,58,67-69,74-76H,2-3,6-7,10,15-21,23-26,55H2,1H3,(H2,56,70)(H2,57,71)(H,59,78)(H,60,77)(H,61,72)(H,62,73)(H,63,82)(H,64,81)(H,65,79)(H,66,80)
• InChI Key: AOHSXULORROIFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₇₈N₁₂O₁₉
• Molecular Weight: 1199.30 g/mol
• Exact Mass: 1198.55061830 g/mol
• Topological Polar Surface Area (TPSA): 510.00 Ų
• XlogP: -4.90
• Atomic LogP (AlogP): -6.03
• H-Bond Acceptor: 20
• H-Bond Donor: 18
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8763	87.63%
Caco-2	-	0.8662	86.62%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Nucleus	0.3298	32.98%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8190	81.90%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9285	92.85%
P-glycoprotein inhibitior	+	0.7433	74.33%
P-glycoprotein substrate	+	0.8746	87.46%
CYP3A4 substrate	+	0.7481	74.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8337	83.37%
CYP3A4 inhibition	-	0.8092	80.92%
CYP2C9 inhibition	-	0.8874	88.74%
CYP2C19 inhibition	-	0.8381	83.81%
CYP2D6 inhibition	-	0.8423	84.23%
CYP1A2 inhibition	-	0.8337	83.37%
CYP2C8 inhibition	+	0.8240	82.40%
CYP inhibitory promiscuity	-	0.7240	72.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6236	62.36%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7760	77.60%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6960	69.60%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8847	88.47%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6194	61.94%
Estrogen receptor binding	+	0.7109	71.09%
Androgen receptor binding	+	0.7221	72.21%
Thyroid receptor binding	+	0.6026	60.26%
Glucocorticoid receptor binding	+	0.6608	66.08%
Aromatase binding	+	0.6463	64.63%
PPAR gamma	+	0.7039	70.39%
Honey bee toxicity	-	0.6663	66.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5752	57.52%
Fish aquatic toxicity	+	0.7566	75.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.98%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.87%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.30%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.36%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.30%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.10%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.05%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.41%	97.25%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.29%	93.10%
CHEMBL2996	Q05655	Protein kinase C delta	93.52%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.65%	92.62%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.56%	94.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.29%	91.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.94%	97.64%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.09%	88.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.63%	92.88%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.37%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.36%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.17%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	89.54%	93.18%
CHEMBL255	P29275	Adenosine A2b receptor	88.55%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.52%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.11%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.85%	94.00%
CHEMBL2535	P11166	Glucose transporter	86.61%	98.75%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	86.38%	96.11%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.84%	95.83%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.79%	89.62%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.79%	92.32%
CHEMBL4071	P08311	Cathepsin G	84.90%	94.64%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.74%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.72%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.42%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.05%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	83.13%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.79%	83.10%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	82.31%	99.09%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.18%	94.97%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.79%	91.38%
CHEMBL299	P17252	Protein kinase C alpha	80.76%	98.03%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.48%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75294836
• LOTUS: LTS0119191
• wikiData: Q103816287