Microsclerodermin E

Details

• Internal ID: 06e7aff3-2033-4f85-ad1d-c94686d2f9c4
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[[(1R,4S,5R,9R,16R,22E)-5-[(1S,2S,4E,6E)-7-(4-ethoxyphenyl)-1,2-dihydroxyhepta-4,6-dienyl]-4,9-dihydroxy-20-methyl-3,7,12,15,18,21,25-heptaoxo-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacos-22-en-16-yl]methyl]-1H-indole-2-carboxylic acid
• InChI: InChI=1S/C45H54N8O14/c1-3-67-26-15-13-24(14-16-26)9-5-4-6-12-33(55)41(61)40-42(62)44(64)51-30-19-35(57)48-31(30)20-38(60)53(2)23-37(59)49-32(18-28-27-10-7-8-11-29(27)50-39(28)45(65)66)43(63)47-22-36(58)46-21-25(54)17-34(56)52-40/h4-11,13-16,20,25,30,32-33,40-42,50,54-55,61-62H,3,12,17-19,21-23H2,1-2H3,(H,46,58)(H,47,63)(H,48,57)(H,49,59)(H,51,64)(H,52,56)(H,65,66)/b6-4+,9-5+,31-20+/t25-,30-,32-,33+,40-,41-,42+/m1/s1
• InChI Key: MYODCTYYDHAGCO-KNGIBFIASA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₄N₈O₁₄
• Molecular Weight: 931.00 g/mol
• Exact Mass: 930.37594843 g/mol
• Topological Polar Surface Area (TPSA): 338.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -2.14
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 11

Synonyms

• 3-[[(1R,4S,5R,9R,16R,22E)-5-[(1S,2S,4E,6E)-7-(4-Ethoxyphenyl)-1,2-dihydroxyhepta-4,6-dienyl]-4,9-dihydroxy-20-methyl-3,7,12,15,18,21,25-heptaoxo-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacos-22-en-16-yl]methyl]-1H-indole-2-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9614	96.14%
Caco-2	-	0.8682	86.82%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5640	56.40%
OATP2B1 inhibitior	-	0.7154	71.54%
OATP1B1 inhibitior	+	0.8040	80.40%
OATP1B3 inhibitior	+	0.9220	92.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9563	95.63%
P-glycoprotein inhibitior	+	0.7451	74.51%
P-glycoprotein substrate	+	0.8267	82.67%
CYP3A4 substrate	+	0.7543	75.43%
CYP2C9 substrate	+	0.6202	62.02%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.8347	83.47%
CYP2C9 inhibition	-	0.8172	81.72%
CYP2C19 inhibition	-	0.8336	83.36%
CYP2D6 inhibition	-	0.8750	87.50%
CYP1A2 inhibition	-	0.8018	80.18%
CYP2C8 inhibition	+	0.8474	84.74%
CYP inhibitory promiscuity	-	0.7777	77.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5250	52.50%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9040	90.40%
Skin irritation	-	0.7675	76.75%
Skin corrosion	-	0.9310	93.10%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6921	69.21%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5322	53.22%
skin sensitisation	-	0.8710	87.10%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5210	52.10%
Acute Oral Toxicity (c)	III	0.5981	59.81%
Estrogen receptor binding	+	0.7759	77.59%
Androgen receptor binding	+	0.7938	79.38%
Thyroid receptor binding	+	0.6063	60.63%
Glucocorticoid receptor binding	+	0.6116	61.16%
Aromatase binding	+	0.5760	57.60%
PPAR gamma	+	0.7542	75.42%
Honey bee toxicity	-	0.6454	64.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9338	93.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.46%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.91%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.49%	96.09%
CHEMBL321	P14780	Matrix metalloproteinase 9	98.30%	92.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.27%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.17%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.65%	85.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	96.17%	92.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.41%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.23%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.19%	89.00%
CHEMBL2535	P11166	Glucose transporter	92.64%	98.75%
CHEMBL255	P29275	Adenosine A2b receptor	91.70%	98.59%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.43%	94.62%
CHEMBL226	P30542	Adenosine A1 receptor	91.13%	95.93%
CHEMBL228	P31645	Serotonin transporter	89.81%	95.51%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.11%	99.23%
CHEMBL333	P08253	Matrix metalloproteinase-2	88.53%	96.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.68%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.94%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.89%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.54%	86.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.47%	97.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.34%	91.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.20%	93.99%
CHEMBL1951	P21397	Monoamine oxidase A	85.95%	91.49%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.81%	88.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.22%	97.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.48%	96.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.95%	97.05%
CHEMBL4071	P08311	Cathepsin G	81.40%	94.64%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.18%	96.47%

Plants that contains it

• Ventilago goughii

Cross-Links

• PubChem: 15978633
• LOTUS: LTS0237908
• wikiData: Q104987598