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Micrococcin P2

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 dd0b03a1-cb02-4eb5-b2ab-9751e09fa690
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
IUPAC Name 2-[2-[(12S,19S,26Z,29S)-26-ethylidene-12,29-bis[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H47N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-19,21-22,33-35,63-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t21-,22-,33+,34+,35+/m1/s1
InChI Key XLMXLFRJEYNHMO-RRXYFVOQSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C48H47N13O9S6
Molecular Weight 1142.40 g/mol
Exact Mass 1141.19439717 g/mol
Topological Polar Surface Area (TPSA) 492.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.78
H-Bond Acceptor 22
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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CHEMBL5180217
SCHEMBL24838863

2D Structure

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2D Structure of Micrococcin P2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7516 75.16%
Caco-2 - 0.8582 85.82%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7295 72.95%
OATP2B1 inhibitior + 0.5639 56.39%
OATP1B1 inhibitior + 0.8281 82.81%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9046 90.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9638 96.38%
P-glycoprotein inhibitior + 0.7447 74.47%
P-glycoprotein substrate + 0.8306 83.06%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate + 0.6047 60.47%
CYP2D6 substrate - 0.8770 87.70%
CYP3A4 inhibition - 0.8780 87.80%
CYP2C9 inhibition - 0.6762 67.62%
CYP2C19 inhibition - 0.6771 67.71%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.7362 73.62%
CYP2C8 inhibition + 0.7448 74.48%
CYP inhibitory promiscuity - 0.8022 80.22%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6202 62.02%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.7781 77.81%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6886 68.86%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8387 83.87%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6893 68.93%
Acute Oral Toxicity (c) III 0.5883 58.83%
Estrogen receptor binding + 0.7269 72.69%
Androgen receptor binding + 0.7534 75.34%
Thyroid receptor binding + 0.6930 69.30%
Glucocorticoid receptor binding + 0.6933 69.33%
Aromatase binding + 0.6826 68.26%
PPAR gamma + 0.7788 77.88%
Honey bee toxicity - 0.7735 77.35%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.8294 82.94%

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
CHEMBL2581 P07339 Cathepsin D 98.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.88% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.46% 91.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.17% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 92.73% 98.59%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.66% 83.10%
CHEMBL221 P23219 Cyclooxygenase-1 92.58% 90.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.14% 89.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.14% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.44% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.11% 94.45%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.08% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 88.88% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 88.31% 94.75%
CHEMBL3384 Q16512 Protein kinase N1 88.22% 80.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.60% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.33% 91.24%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.40% 89.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.55% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.34% 90.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.02% 98.05%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.20% 95.64%
CHEMBL4208 P20618 Proteasome component C5 82.93% 90.00%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 82.60% 88.81%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.43% 91.38%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.25% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.75% 94.00%
CHEMBL299 P17252 Protein kinase C alpha 81.72% 98.03%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.43% 95.71%
CHEMBL226 P30542 Adenosine A1 receptor 81.00% 95.93%
CHEMBL4531 P17931 Galectin-3 80.63% 96.90%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.11% 97.50%

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 145720572
LOTUS LTS0204907
wikiData Q105330086