(-)Psymbamide A

Details

• Internal ID: eaaa9348-98bd-4697-b345-64de6d798de4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
• InChI: InChI=1S/C46H65BrN8O8/c1-8-28(6)39(45(61)62)54-46(63)53-34-16-12-13-19-48-40(56)36(22-29-14-10-9-11-15-29)51-43(59)38(23-30-25-49-33-18-17-31(47)24-32(30)33)55(7)44(60)37(21-27(4)5)52-42(58)35(20-26(2)3)50-41(34)57/h9-11,14-15,17-18,24-28,34-39,49H,8,12-13,16,19-23H2,1-7H3,(H,48,56)(H,50,57)(H,51,59)(H,52,58)(H,61,62)(H2,53,54,63)
• InChI Key: VFNUKKNFMAPZIA-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₅BrN₈O₈
• Molecular Weight: 938.00 g/mol
• Exact Mass: 936.41087 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 7
• H-Bond Donor: 8
• Rotatable Bonds: 13

Synonyms

• DTXSID801047556

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9609	96.09%
Caco-2	-	0.8711	87.11%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4477	44.77%
OATP2B1 inhibitior	-	0.5688	56.88%
OATP1B1 inhibitior	+	0.8442	84.42%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9678	96.78%
P-glycoprotein inhibitior	+	0.7591	75.91%
P-glycoprotein substrate	+	0.8213	82.13%
CYP3A4 substrate	+	0.7243	72.43%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.8416	84.16%
CYP3A4 inhibition	+	0.5782	57.82%
CYP2C9 inhibition	+	0.5132	51.32%
CYP2C19 inhibition	-	0.5923	59.23%
CYP2D6 inhibition	-	0.8385	83.85%
CYP1A2 inhibition	-	0.7827	78.27%
CYP2C8 inhibition	+	0.6679	66.79%
CYP inhibitory promiscuity	-	0.5231	52.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9121	91.21%
Skin irritation	-	0.7748	77.48%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6561	65.61%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5522	55.22%
skin sensitisation	-	0.8605	86.05%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.9005	90.05%
Acute Oral Toxicity (c)	III	0.6070	60.70%
Estrogen receptor binding	+	0.8396	83.96%
Androgen receptor binding	+	0.6709	67.09%
Thyroid receptor binding	+	0.5957	59.57%
Glucocorticoid receptor binding	+	0.5502	55.02%
Aromatase binding	+	0.6148	61.48%
PPAR gamma	+	0.7813	78.13%
Honey bee toxicity	-	0.7800	78.00%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9940	99.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.67%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.96%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.87%	88.42%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	95.39%	90.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.02%	97.64%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.22%	92.62%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.86%	96.31%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.49%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.27%	89.00%
CHEMBL3202	P48147	Prolyl endopeptidase	91.18%	90.65%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.65%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL4072	P07858	Cathepsin B	89.62%	93.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.50%	90.08%
CHEMBL2535	P11166	Glucose transporter	88.47%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.39%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.35%	85.14%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.60%	98.33%
CHEMBL4208	P20618	Proteasome component C5	85.74%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.72%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.56%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.32%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.02%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.74%	88.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.03%	92.67%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.72%	97.23%
CHEMBL1781	P11387	DNA topoisomerase I	82.98%	97.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.80%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.77%	99.18%
CHEMBL1293287	P14735	Insulin-degrading enzyme	82.34%	88.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.33%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.19%	97.14%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.88%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.87%	94.62%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.76%	95.56%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	80.58%	87.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.54%	89.50%
CHEMBL3837	P07711	Cathepsin L	80.07%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73316527
• LOTUS: LTS0034215
• wikiData: Q104250719