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Kinamycin 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 a2241789-2fb6-4360-a250-3a39cf493574
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name [(1R,2R,3R,4S)-1,2-diacetyloxy-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[b]fluoren-3-yl] acetate
SMILES (Canonical) CC(=O)OC1C(C2=C(C(C1(C)OC(=O)C)OC(=O)C)C(=[N+]=[N-])C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O
SMILES (Isomeric) CC(=O)O[C@@H]1[C@H](C2=C([C@H]([C@@]1(C)OC(=O)C)OC(=O)C)C(=[N+]=[N-])C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O
InChI InChI=1S/C24H20N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1
InChI Key JIYPIUWXCOFASH-OLKYXYMISA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C24H20N2O10
Molecular Weight 496.40 g/mol
Exact Mass 496.11179484 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.10
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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35303-12-9
CHEBI:48212
2,3,4-Tri(acetyloxy)-1,2,3,4,6,11-hexahydro-1,7-dihydroxy-3-methyl-6,11-dioxo-5H-benzo(b)carbazole-5-nitrile
(1R,2R,3R,4S)-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,2,3-triyl triacetate
(1R,2R,3R,4S)-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo(b)fluorene-1,2,3-triyl triacetate
RefChem:151256
((1R,2R,3R,4S)-1,2-diacetyloxy-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo(b)fluoren-3-yl) acetate
BRN 0505520
5-21-13-00704 (Beilstein Handbook Reference)
5H-Benzo(b)carbazole-5-carbonitrile, 2,3,4-tris(acetyloxy)-1,2,3,4,6,11-hexahydro-1,7-dihydroxy-3-methyl-6,11-dioxo-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Kinamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9463 94.63%
Caco-2 - 0.7434 74.34%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7994 79.94%
OATP2B1 inhibitior - 0.8503 85.03%
OATP1B1 inhibitior + 0.8888 88.88%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.5526 55.26%
P-glycoprotein inhibitior + 0.7105 71.05%
P-glycoprotein substrate - 0.5310 53.10%
CYP3A4 substrate + 0.6765 67.65%
CYP2C9 substrate - 0.7898 78.98%
CYP2D6 substrate - 0.8877 88.77%
CYP3A4 inhibition - 0.8211 82.11%
CYP2C9 inhibition - 0.5917 59.17%
CYP2C19 inhibition - 0.6324 63.24%
CYP2D6 inhibition - 0.8326 83.26%
CYP1A2 inhibition + 0.5323 53.23%
CYP2C8 inhibition + 0.6280 62.80%
CYP inhibitory promiscuity + 0.5069 50.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6730 67.30%
Carcinogenicity (trinary) Non-required 0.3931 39.31%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.8541 85.41%
Skin irritation - 0.7295 72.95%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis + 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4738 47.38%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8204 82.04%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6446 64.46%
Acute Oral Toxicity (c) III 0.5406 54.06%
Estrogen receptor binding + 0.7368 73.68%
Androgen receptor binding + 0.7119 71.19%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6214 62.14%
Aromatase binding - 0.5367 53.67%
PPAR gamma + 0.7891 78.91%
Honey bee toxicity - 0.6132 61.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.11% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.67% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.46% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.95% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 92.44% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.86% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.76% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.89% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.85% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 88.25% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.96% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.78% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.59% 93.03%
CHEMBL1951 P21397 Monoamine oxidase A 83.22% 91.49%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.18% 94.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.75% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 81.61% 94.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 135514621
LOTUS LTS0173800
wikiData Q27121100