Maltacine D1b

Details

• Internal ID: f8d7e41d-6512-469c-b94a-b7485045d256
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[27-[[2-[[5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-12-(3-aminopropyl)-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-9-(hydroxymethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid
• InChI: InChI=1S/C68H96N14O22/c1-5-34(2)55-68(103)104-33-43(88)31-51(78-64(99)48(28-37-10-16-40(85)17-11-37)76-60(95)46(22-24-53(70)89)75-58(93)44-9-7-27-71-44)62(97)72-35(3)57(92)73-47(23-25-54(90)91)61(96)82-56(36(4)84)67(102)79-49(29-38-12-18-41(86)19-13-38)63(98)74-45(8-6-26-69)59(94)80-52(32-83)66(101)77-50(65(100)81-55)30-39-14-20-42(87)21-15-39/h10-21,34-36,43-52,55-56,71,83-88H,5-9,22-33,69H2,1-4H3,(H2,70,89)(H,72,97)(H,73,92)(H,74,98)(H,75,93)(H,76,95)(H,77,101)(H,78,99)(H,79,102)(H,80,94)(H,81,100)(H,82,96)(H,90,91)/t34?,35?,36?,43?,44-,45?,46?,47?,48?,49?,50?,51?,52?,55?,56?/m0/s1
• InChI Key: NQPTXVCDMJQOHV-XBCHHXFVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₉₆N₁₄O₂₂
• Molecular Weight: 1461.60 g/mol
• Exact Mass: 1460.68236075 g/mol
• Topological Polar Surface Area (TPSA): 586.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -5.47
• H-Bond Acceptor: 23
• H-Bond Donor: 21
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4581	45.81%
Caco-2	-	0.8624	86.24%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Nucleus	0.4341	43.41%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.8284	82.84%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9441	94.41%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8893	88.93%
CYP3A4 substrate	+	0.7429	74.29%
CYP2C9 substrate	-	0.7955	79.55%
CYP2D6 substrate	-	0.8058	80.58%
CYP3A4 inhibition	-	0.6737	67.37%
CYP2C9 inhibition	-	0.9235	92.35%
CYP2C19 inhibition	-	0.8898	88.98%
CYP2D6 inhibition	-	0.8671	86.71%
CYP1A2 inhibition	-	0.9303	93.03%
CYP2C8 inhibition	+	0.7891	78.91%
CYP inhibitory promiscuity	-	0.8801	88.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6107	61.07%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7873	78.73%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.7607	76.07%
Human Ether-a-go-go-Related Gene inhibition	+	0.7267	72.67%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5022	50.22%
skin sensitisation	-	0.8818	88.18%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9484	94.84%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6804	68.04%
Acute Oral Toxicity (c)	III	0.6684	66.84%
Estrogen receptor binding	+	0.6054	60.54%
Androgen receptor binding	+	0.7597	75.97%
Thyroid receptor binding	+	0.6906	69.06%
Glucocorticoid receptor binding	+	0.7746	77.46%
Aromatase binding	+	0.7420	74.20%
PPAR gamma	+	0.7690	76.90%
Honey bee toxicity	-	0.6891	68.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.6904	69.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.89%	96.61%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	99.87%	93.10%
CHEMBL4040	P28482	MAP kinase ERK2	99.87%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.77%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	99.34%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.41%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.17%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.64%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	97.59%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.30%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	96.99%	90.20%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	96.68%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.60%	97.64%
CHEMBL236	P41143	Delta opioid receptor	95.89%	99.35%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.58%	90.08%
CHEMBL2514	O95665	Neurotensin receptor 2	94.77%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.20%	97.14%
CHEMBL242	Q92731	Estrogen receptor beta	94.13%	98.35%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.71%	93.56%
CHEMBL206	P03372	Estrogen receptor alpha	93.62%	97.64%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.55%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	93.26%	95.38%
CHEMBL1801	P00747	Plasminogen	93.23%	92.44%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.16%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.80%	90.71%
CHEMBL1293287	P14735	Insulin-degrading enzyme	92.78%	88.10%
CHEMBL226	P30542	Adenosine A1 receptor	92.38%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.03%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.73%	98.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.38%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.23%	93.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.98%	91.71%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	90.62%	94.55%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.16%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.56%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	89.55%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	88.68%	98.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.87%	96.90%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	87.44%	96.11%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.74%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.61%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.49%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.14%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.59%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.32%	97.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.13%	97.25%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.09%	88.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.03%	96.00%
CHEMBL233	P35372	Mu opioid receptor	84.78%	97.93%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.73%	85.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.40%	95.50%
CHEMBL2327	P21452	Neurokinin 2 receptor	84.29%	98.89%
CHEMBL2821	P00748	Coagulation factor XII	83.88%	96.21%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.76%	92.32%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.55%	96.33%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	83.09%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.84%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.75%	96.21%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.53%	94.66%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.77%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.92%	98.33%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	80.56%	97.79%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.17%	98.00%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	80.15%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588173
• LOTUS: LTS0151119
• wikiData: Q105184035