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Epoxykinamycin

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 a711d063-0727-4b86-9138-8747c82eb2be
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name [(3S,4S,6R,7R)-9-diazo-3,13-dihydroxy-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate
SMILES (Canonical) CC(=O)OC1C2=C(C(C3C1(O3)C)O)C4=C(C2=[N+]=[N-])C(=O)C5=C(C4=O)C=CC=C5O
SMILES (Isomeric) CC(=O)O[C@@H]1C2=C([C@@H]([C@H]3[C@@]1(O3)C)O)C4=C(C2=[N+]=[N-])C(=O)C5=C(C4=O)C=CC=C5O
InChI InChI=1S/C20H14N2O7/c1-6(23)28-18-13-11(17(27)19-20(18,2)29-19)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27H,1-2H3/t17-,18+,19-,20+/m0/s1
InChI Key ATRXXFLMCRBZNH-ZGXWSNOMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H14N2O7
Molecular Weight 394.30 g/mol
Exact Mass 394.08010079 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.19
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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[(3S,4S,6R,7R)-9-diazo-3,13-dihydroxy-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate
((3S,4S,6R,7R)-9-diazo-3,13-dihydroxy-6-methyl-11,18-dioxo-5-oxapentacyclo(8.8.0.02,8.04,6.012,17)octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl) acetate
(3S,4S,6R,7R)-3,13-Dihydroxy-6-methyl-11,18-dioxo-9-(-diazynylidene)-5-oxapentacyclo(8.8.0.0,.0,.0,)octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl acetic acid
(3S,4S,6R,7R)-3,13-Dihydroxy-6-methyl-11,18-dioxo-9-(-diazynylidene)-5-oxapentacyclo[8.8.0.0,.0,.0,]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl acetic acid
RefChem:137375
SCHEMBL31377630
CHEBI:226006

2D Structure

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2D Structure of Epoxykinamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9124 91.24%
Caco-2 - 0.7148 71.48%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7138 71.38%
OATP2B1 inhibitior - 0.5700 57.00%
OATP1B1 inhibitior + 0.8933 89.33%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7724 77.24%
P-glycoprotein inhibitior - 0.4767 47.67%
P-glycoprotein substrate - 0.5161 51.61%
CYP3A4 substrate + 0.6790 67.90%
CYP2C9 substrate - 0.7993 79.93%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.8244 82.44%
CYP2C9 inhibition - 0.6352 63.52%
CYP2C19 inhibition - 0.5562 55.62%
CYP2D6 inhibition - 0.8342 83.42%
CYP1A2 inhibition - 0.5238 52.38%
CYP2C8 inhibition + 0.5244 52.44%
CYP inhibitory promiscuity + 0.5674 56.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.4392 43.92%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.8394 83.94%
Skin irritation - 0.7362 73.62%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6930 69.30%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8014 80.14%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.7901 79.01%
Acute Oral Toxicity (c) III 0.5189 51.89%
Estrogen receptor binding + 0.7817 78.17%
Androgen receptor binding + 0.6894 68.94%
Thyroid receptor binding - 0.6036 60.36%
Glucocorticoid receptor binding + 0.6640 66.40%
Aromatase binding + 0.5208 52.08%
PPAR gamma + 0.8039 80.39%
Honey bee toxicity - 0.6106 61.06%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.49% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.30% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.47% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.34% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.61% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.64% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.92% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 87.38% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 86.48% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 86.38% 94.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.35% 97.28%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.15% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.78% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 82.65% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.93% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.02% 90.08%

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 136199620
LOTUS LTS0187427
wikiData Q77511298