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Capoamycin

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 1b624d84-f0ec-4cb8-b854-0423a78a43a1
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name [6-(4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl)-4-hydroxy-2-methyloxan-3-yl] (2E,4E)-deca-2,4-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H38O10/c1-4-5-6-7-8-9-10-11-27(38)45-33-20(3)44-25(17-24(33)36)21-12-13-22-28(30(21)39)31(40)23-14-15-34(42)18-19(2)16-26(37)35(34,43)29(23)32(22)41/h8-16,20,24-25,33,36,39,42-43H,4-7,17-18H2,1-3H3/b9-8+,11-10+
InChI Key MCNOFFKXBMHLAD-BNFZFUHLSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C35H38O10
Molecular Weight 618.70 g/mol
Exact Mass 618.24649740 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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97937-29-6
[6-(4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl)-4-hydroxy-2-methyloxan-3-yl] (2E,4E)-deca-2,4-dienoate
2,4-Decadienoic acid, 4'-ester with 9-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-4a,12b-dihydro-4a,8,12b-trihydroxy-3-methylbenz(a)anthracene-1,7,12(4H)-trione
(6-(4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo(a)anthracen-9-yl)-4-hydroxy-2-methyloxan-3-yl) (2E,4E)-deca-2,4-dienoate
RefChem:123283
Capomycin
Antibiotic AC54
AC 54
DTXSID701364789
SCHEMBL29551306
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Capoamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9792 97.92%
Caco-2 - 0.8498 84.98%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7813 78.13%
OATP2B1 inhibitior - 0.5745 57.45%
OATP1B1 inhibitior + 0.7802 78.02%
OATP1B3 inhibitior + 0.8131 81.31%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9432 94.32%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate + 0.7955 79.55%
CYP3A4 substrate + 0.7464 74.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8766 87.66%
CYP3A4 inhibition - 0.5532 55.32%
CYP2C9 inhibition - 0.7195 71.95%
CYP2C19 inhibition - 0.6959 69.59%
CYP2D6 inhibition - 0.9070 90.70%
CYP1A2 inhibition - 0.6493 64.93%
CYP2C8 inhibition + 0.7157 71.57%
CYP inhibitory promiscuity - 0.7931 79.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6333 63.33%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9263 92.63%
Skin irritation - 0.6235 62.35%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3717 37.17%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5964 59.64%
skin sensitisation - 0.8473 84.73%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8195 81.95%
Acute Oral Toxicity (c) I 0.4143 41.43%
Estrogen receptor binding + 0.8104 81.04%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding - 0.4940 49.40%
Glucocorticoid receptor binding + 0.7074 70.74%
Aromatase binding + 0.5842 58.42%
PPAR gamma + 0.6396 63.96%
Honey bee toxicity - 0.7833 78.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9968 99.68%

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 99.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.32% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.46% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.65% 96.38%
CHEMBL1951 P21397 Monoamine oxidase A 94.08% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.96% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.71% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.36% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.16% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 91.92% 98.03%
CHEMBL226 P30542 Adenosine A1 receptor 91.16% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 91.02% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.97% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.37% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.22% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.65% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.63% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.28% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.26% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 85.85% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.63% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.50% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 82.95% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.27% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 81.67% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.49% 96.90%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.89% 91.71%

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 6438788
LOTUS LTS0060400
wikiData Q105161321