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Seitomycin

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 56dfc58d-c971-4a58-95d0-d0369e99b56c
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name 1,3,11-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H18O6/c1-20(25)7-9-3-4-10-15(14(9)12(22)8-20)19(24)16-11(21)5-6-13(26-2)17(16)18(10)23/h3-6,12,21-22,25H,7-8H2,1-2H3
InChI Key GEGOZMWTAFXSGR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H18O6
Molecular Weight 354.40 g/mol
Exact Mass 354.11033829 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.91
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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630391-05-8
1,3,11-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione
1,3,11-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo(a)anthracene-7,12-dione
RefChem:182249
orb3024274
CHEBI:217365

2D Structure

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2D Structure of Seitomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 + 0.5969 59.69%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7448 74.48%
OATP2B1 inhibitior + 0.5672 56.72%
OATP1B1 inhibitior + 0.9429 94.29%
OATP1B3 inhibitior + 0.9614 96.14%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8232 82.32%
P-glycoprotein inhibitior - 0.6637 66.37%
P-glycoprotein substrate - 0.5815 58.15%
CYP3A4 substrate + 0.6448 64.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7718 77.18%
CYP3A4 inhibition - 0.5747 57.47%
CYP2C9 inhibition - 0.7428 74.28%
CYP2C19 inhibition - 0.7439 74.39%
CYP2D6 inhibition - 0.7108 71.08%
CYP1A2 inhibition + 0.6668 66.68%
CYP2C8 inhibition - 0.7594 75.94%
CYP inhibitory promiscuity - 0.8570 85.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8432 84.32%
Carcinogenicity (trinary) Non-required 0.6047 60.47%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.6954 69.54%
Skin irritation - 0.7459 74.59%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis + 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5639 56.39%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6705 67.05%
skin sensitisation - 0.9098 90.98%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.7592 75.92%
Acute Oral Toxicity (c) III 0.6059 60.59%
Estrogen receptor binding + 0.8721 87.21%
Androgen receptor binding + 0.6600 66.00%
Thyroid receptor binding + 0.5628 56.28%
Glucocorticoid receptor binding + 0.8570 85.70%
Aromatase binding + 0.7333 73.33%
PPAR gamma + 0.8460 84.60%
Honey bee toxicity - 0.8247 82.47%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.9681 96.81%

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 98.43% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.18% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.30% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.19% 96.09%
CHEMBL4208 P20618 Proteasome component C5 93.55% 90.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.64% 91.79%
CHEMBL1951 P21397 Monoamine oxidase A 91.40% 91.49%
CHEMBL2581 P07339 Cathepsin D 90.21% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.50% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 88.66% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.17% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.64% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.29% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.09% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.03% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.37% 97.14%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 85.28% 96.86%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.23% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.96% 91.03%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.41% 96.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.66% 99.15%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.64% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.38% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.35% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.98% 94.45%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 81.50% 92.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.20% 93.03%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.08% 95.53%

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 9928520
LOTUS LTS0204021
wikiData Q77500518