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Arimetamycin C

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 8edb38b2-36c0-4d9d-8fd5-2b6d66472e72
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (2S,3S,4R)-2,5,7-trihydroxy-4-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H30O12/c1-10-21(30)16(37-4)9-17(39-10)40-25-20-14(26(34)28(2,35)27(25)38-5)8-13-19(24(20)33)23(32)18-12(22(13)31)6-11(36-3)7-15(18)29/h6-8,10,16-17,21,25,27,29-30,33,35H,9H2,1-5H3/t10-,16-,17-,21-,25+,27-,28+/m0/s1
InChI Key SAOHATURIARFGY-AXKHOAHLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H30O12
Molecular Weight 558.50 g/mol
Exact Mass 558.17372639 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.41
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Arimetamycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9527 95.27%
Caco-2 - 0.7734 77.34%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6054 60.54%
OATP2B1 inhibitior - 0.5880 58.80%
OATP1B1 inhibitior + 0.8761 87.61%
OATP1B3 inhibitior + 0.8836 88.36%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8286 82.86%
P-glycoprotein inhibitior + 0.6560 65.60%
P-glycoprotein substrate + 0.5459 54.59%
CYP3A4 substrate + 0.6822 68.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8394 83.94%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.9638 96.38%
CYP2C19 inhibition - 0.9578 95.78%
CYP2D6 inhibition - 0.9481 94.81%
CYP1A2 inhibition + 0.5508 55.08%
CYP2C8 inhibition + 0.4505 45.05%
CYP inhibitory promiscuity - 0.9516 95.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6265 62.65%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.7713 77.13%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis + 0.8772 87.72%
Human Ether-a-go-go-Related Gene inhibition - 0.5928 59.28%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.9115 91.15%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6629 66.29%
Acute Oral Toxicity (c) III 0.5190 51.90%
Estrogen receptor binding + 0.8389 83.89%
Androgen receptor binding + 0.6426 64.26%
Thyroid receptor binding + 0.6014 60.14%
Glucocorticoid receptor binding + 0.8145 81.45%
Aromatase binding + 0.6481 64.81%
PPAR gamma + 0.7809 78.09%
Honey bee toxicity - 0.7358 73.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9484 94.84%

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 99.41% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.86% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.39% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.80% 96.38%
CHEMBL1951 P21397 Monoamine oxidase A 94.78% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.69% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.68% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.66% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.96% 94.00%
CHEMBL4208 P20618 Proteasome component C5 93.80% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.66% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.53% 95.93%
CHEMBL2581 P07339 Cathepsin D 93.13% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.32% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.79% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.32% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 90.32% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.10% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.71% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.37% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.35% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.09% 96.21%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.94% 82.38%
CHEMBL3401 O75469 Pregnane X receptor 83.93% 94.73%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.31% 92.68%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.24% 91.03%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.50% 95.53%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.25% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.08% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.00% 99.18%

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 139588774
LOTUS LTS0190269
wikiData Q105248994