Maltacine C1b

Details

• Internal ID: ed644c04-0653-478d-9b25-2f3277946db5
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[12-(4-aminobutyl)-27-[[2-[[5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-9-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-24-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid
• InChI: InChI=1S/C71H102N14O21/c1-7-37(4)58-71(105)106-35-46(90)34-54(81-66(100)51(31-40-13-19-43(87)20-14-40)80-63(97)49(25-27-55(73)91)77-61(95)47-12-10-30-74-47)68(102)83-57(36(2)3)69(103)78-50(26-28-56(92)93)64(98)85-59(39(6)86)70(104)82-52(32-41-15-21-44(88)22-16-41)65(99)76-48(11-8-9-29-72)62(96)75-38(5)60(94)79-53(67(101)84-58)33-42-17-23-45(89)24-18-42/h13-24,36-39,46-54,57-59,74,86-90H,7-12,25-35,72H2,1-6H3,(H2,73,91)(H,75,96)(H,76,99)(H,77,95)(H,78,103)(H,79,94)(H,80,97)(H,81,100)(H,82,104)(H,83,102)(H,84,101)(H,85,98)(H,92,93)/t37?,38?,39?,46?,47-,48?,49?,50?,51?,52?,53?,54?,57?,58?,59?/m0/s1
• InChI Key: BJDUCJXOROULFC-JMPPWOQRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₁H₁₀₂N₁₄O₂₁
• Molecular Weight: 1487.60 g/mol
• Exact Mass: 1486.73439632 g/mol
• Topological Polar Surface Area (TPSA): 566.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -3.41
• H-Bond Acceptor: 22
• H-Bond Donor: 20
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6525	65.25%
Caco-2	-	0.8637	86.37%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Nucleus	0.3767	37.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8272	82.72%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9401	94.01%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8904	89.04%
CYP3A4 substrate	+	0.7453	74.53%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.7947	79.47%
CYP3A4 inhibition	-	0.6490	64.90%
CYP2C9 inhibition	-	0.9168	91.68%
CYP2C19 inhibition	-	0.8778	87.78%
CYP2D6 inhibition	-	0.8716	87.16%
CYP1A2 inhibition	-	0.9335	93.35%
CYP2C8 inhibition	+	0.7862	78.62%
CYP inhibitory promiscuity	-	0.8809	88.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6065	60.65%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7852	78.52%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7088	70.88%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8757	87.57%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9484	94.84%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7568	75.68%
Acute Oral Toxicity (c)	III	0.6659	66.59%
Estrogen receptor binding	+	0.5983	59.83%
Androgen receptor binding	+	0.7662	76.62%
Thyroid receptor binding	+	0.6827	68.27%
Glucocorticoid receptor binding	+	0.7838	78.38%
Aromatase binding	+	0.7377	73.77%
PPAR gamma	+	0.7727	77.27%
Honey bee toxicity	-	0.6842	68.42%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7676	76.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.92%	96.61%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	99.86%	93.10%
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.40%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	99.25%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.95%	94.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.84%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.27%	90.08%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	96.90%	95.00%
CHEMBL1255126	O15151	Protein Mdm4	96.80%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.78%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.40%	97.64%
CHEMBL2514	O95665	Neurotensin receptor 2	95.32%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	94.99%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.57%	85.14%
CHEMBL242	Q92731	Estrogen receptor beta	94.52%	98.35%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.45%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.20%	96.47%
CHEMBL236	P41143	Delta opioid receptor	94.08%	99.35%
CHEMBL220	P22303	Acetylcholinesterase	93.76%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.71%	93.56%
CHEMBL1293287	P14735	Insulin-degrading enzyme	93.65%	88.10%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.20%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	92.91%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.43%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.35%	90.71%
CHEMBL1801	P00747	Plasminogen	91.81%	92.44%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.78%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.76%	93.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.19%	98.05%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.73%	91.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.64%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.50%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.75%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	89.14%	91.19%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	89.11%	98.94%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	89.10%	94.55%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.80%	88.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.25%	95.89%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	88.11%	96.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.49%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.18%	89.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.75%	85.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.61%	95.93%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.50%	96.90%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.73%	97.25%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.60%	97.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.37%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.45%	95.50%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.55%	96.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.31%	96.00%
CHEMBL2821	P00748	Coagulation factor XII	83.28%	96.21%
CHEMBL1937	Q92769	Histone deacetylase 2	82.92%	94.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.56%	92.88%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.49%	82.38%
CHEMBL4581	P52732	Kinesin-like protein 1	82.44%	93.18%
CHEMBL1949	P62937	Cyclophilin A	82.31%	98.57%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.19%	98.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.15%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.00%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.81%	97.21%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	81.46%	100.00%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	80.68%	97.79%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.06%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588189
• LOTUS: LTS0059091
• wikiData: Q105100759