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Miharamycin A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 58dafd36-1747-410c-92af-67d28765efc1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 2-[(3S,3aS,4R,7R)-7-(2-aminopurin-9-yl)-3,3a,4-trihydroxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[[2-amino-5-[carbamimidoyl(hydroxy)amino]pentanoyl]amino]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H30N10O9/c21-7(2-1-3-30(37)18(22)23)15(33)27-10(17(34)35)11-12(32)20(36)9(31)5-38-13(20)16(39-11)29-6-26-8-4-25-19(24)28-14(8)29/h4,6-7,9-13,16,31-32,36-37H,1-3,5,21H2,(H3,22,23)(H,27,33)(H,34,35)(H2,24,25,28)/t7?,9-,10?,11?,12+,13?,16+,20-/m0/s1
InChI Key QSPCQKVMQODSDN-SRDZCHFJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30N10O9
Molecular Weight 554.50 g/mol
Exact Mass 554.21972257 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP -7.30
Atomic LogP (AlogP) -4.58
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Miharamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6274 62.74%
Caco-2 - 0.8894 88.94%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.3567 35.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8878 88.78%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8811 88.11%
BSEP inhibitior - 0.5580 55.80%
P-glycoprotein inhibitior - 0.4516 45.16%
P-glycoprotein substrate + 0.8204 82.04%
CYP3A4 substrate + 0.6821 68.21%
CYP2C9 substrate - 0.7978 79.78%
CYP2D6 substrate - 0.8354 83.54%
CYP3A4 inhibition - 0.5719 57.19%
CYP2C9 inhibition - 0.8277 82.77%
CYP2C19 inhibition - 0.7980 79.80%
CYP2D6 inhibition - 0.8657 86.57%
CYP1A2 inhibition - 0.7715 77.15%
CYP2C8 inhibition + 0.6190 61.90%
CYP inhibitory promiscuity - 0.9135 91.35%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4895 48.95%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.9476 94.76%
Skin irritation - 0.7555 75.55%
Skin corrosion - 0.9195 91.95%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition - 0.7026 70.26%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8252 82.52%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8497 84.97%
Acute Oral Toxicity (c) III 0.5580 55.80%
Estrogen receptor binding + 0.7101 71.01%
Androgen receptor binding + 0.6561 65.61%
Thyroid receptor binding + 0.5524 55.24%
Glucocorticoid receptor binding + 0.6160 61.60%
Aromatase binding + 0.6962 69.62%
PPAR gamma + 0.6334 63.34%
Honey bee toxicity - 0.7864 78.64%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.5229 52.29%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4040 P28482 MAP kinase ERK2 99.45% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.17% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.21% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 94.28% 95.93%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.18% 92.29%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 92.37% 97.86%
CHEMBL2581 P07339 Cathepsin D 91.73% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.28% 99.17%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 90.09% 82.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.11% 86.33%
CHEMBL3891 P07384 Calpain 1 89.05% 93.04%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.77% 91.11%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.53% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.74% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.67% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 86.66% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.43% 93.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.75% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.61% 97.21%
CHEMBL5028 O14672 ADAM10 85.51% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.95% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.64% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.44% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.30% 98.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.04% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.68% 94.45%
CHEMBL3384 Q16512 Protein kinase N1 83.64% 80.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.02% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.66% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.34% 95.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.32% 91.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.95% 96.90%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 81.54% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.33% 96.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139587352
LOTUS LTS0160725
wikiData Q77564055