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Amicenomycin 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 1fa8bbf9-d097-43a9-bd93-35f2234c9599
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a,8,12b-trihydroxy-3-[5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4,6a,12a-tetrahydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical) CC1C(CCC(O1)OC2CCC(OC2C)OC3CCC(OC3C)OC4(CC(=O)C5(C6C(C=CC5(C4)O)C(=O)C7=C(C6=O)C=CC(=C7O)C8CC(C(C(O8)C)O)O)O)C)O
SMILES (Isomeric) CC1C(CCC(O1)OC2CCC(OC2C)OC3CCC(OC3C)OC4(CC(=O)C5(C6C(C=CC5(C4)O)C(=O)C7=C(C6=O)C=CC(=C7O)C8CC(C(C(O8)C)O)O)O)C)O
InChI InChI=1S/C43H58O16/c1-19-26(44)8-11-32(54-19)57-28-9-12-33(55-20(28)2)58-29-10-13-34(56-21(29)3)59-41(5)17-31(46)43(52)36-25(14-15-42(43,51)18-41)39(49)35-24(40(36)50)7-6-23(38(35)48)30-16-27(45)37(47)22(4)53-30/h6-7,14-15,19-22,25-30,32-34,36-37,44-45,47-48,51-52H,8-13,16-18H2,1-5H3
InChI Key RVGGLFBZAXITNN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H58O16
Molecular Weight 830.90 g/mol
Exact Mass 830.37248576 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Amicenomycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9310 93.10%
Caco-2 - 0.8705 87.05%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7469 74.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8323 83.23%
OATP1B3 inhibitior - 0.2996 29.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7358 73.58%
BSEP inhibitior + 0.9231 92.31%
P-glycoprotein inhibitior + 0.7440 74.40%
P-glycoprotein substrate + 0.7359 73.59%
CYP3A4 substrate + 0.7430 74.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.8846 88.46%
CYP2C9 inhibition - 0.9284 92.84%
CYP2C19 inhibition - 0.9108 91.08%
CYP2D6 inhibition - 0.9602 96.02%
CYP1A2 inhibition - 0.7081 70.81%
CYP2C8 inhibition + 0.7375 73.75%
CYP inhibitory promiscuity - 0.9725 97.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5610 56.10%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.6634 66.34%
Skin corrosion - 0.9119 91.19%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7706 77.06%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8763 87.63%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6393 63.93%
Acute Oral Toxicity (c) I 0.4281 42.81%
Estrogen receptor binding + 0.8349 83.49%
Androgen receptor binding + 0.7564 75.64%
Thyroid receptor binding + 0.5325 53.25%
Glucocorticoid receptor binding + 0.7743 77.43%
Aromatase binding + 0.6666 66.66%
PPAR gamma + 0.7851 78.51%
Honey bee toxicity - 0.7628 76.28%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9885 98.85%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.53% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.35% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.17% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.27% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.17% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.65% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.71% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 91.60% 97.79%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.42% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.86% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.35% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.01% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.87% 97.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.23% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.50% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.86% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.02% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.81% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.64% 97.31%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.45% 85.11%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.26% 96.39%
CHEMBL226 P30542 Adenosine A1 receptor 84.16% 95.93%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.16% 93.10%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.11% 96.00%
CHEMBL4530 P00488 Coagulation factor XIII 82.79% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.46% 90.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.41% 90.93%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.39% 80.96%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.32% 95.64%

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 139588569
LOTUS LTS0188410
wikiData Q104196973