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Urdamycin N7

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 9c63040e-bd37-4cbb-81db-222e4cc0fd88
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (5R,6R)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H28O9/c1-10-7-14-18(15(28)8-10)20-21(27(35-4)26(14)34-3)25(33)19-13(24(20)32)6-5-12(23(19)31)17-9-16(29)22(30)11(2)36-17/h5-8,11,16-17,22,26-31H,9H2,1-4H3/t11-,16-,17-,22-,26-,27-/m1/s1
InChI Key QXVJOSLNSWQRDN-KCZNGTKTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H28O9
Molecular Weight 496.50 g/mol
Exact Mass 496.17333247 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.53
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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(5R,6R)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
(5R,6R)-9-((2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo(a)anthracene-7,12-dione
RefChem:193228
CHEBI:213641

2D Structure

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2D Structure of Urdamycin N7

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9580 95.80%
Caco-2 - 0.7794 77.94%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6601 66.01%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior + 0.9715 97.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7677 76.77%
P-glycoprotein inhibitior + 0.5799 57.99%
P-glycoprotein substrate - 0.5553 55.53%
CYP3A4 substrate + 0.6670 66.70%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8279 82.79%
CYP3A4 inhibition - 0.8013 80.13%
CYP2C9 inhibition - 0.5066 50.66%
CYP2C19 inhibition - 0.5891 58.91%
CYP2D6 inhibition - 0.7902 79.02%
CYP1A2 inhibition + 0.5056 50.56%
CYP2C8 inhibition - 0.6155 61.55%
CYP inhibitory promiscuity - 0.7209 72.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5479 54.79%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.7519 75.19%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5468 54.68%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8411 84.11%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5158 51.58%
Acute Oral Toxicity (c) III 0.3093 30.93%
Estrogen receptor binding + 0.7990 79.90%
Androgen receptor binding + 0.7033 70.33%
Thyroid receptor binding + 0.5417 54.17%
Glucocorticoid receptor binding + 0.7588 75.88%
Aromatase binding - 0.5478 54.78%
PPAR gamma + 0.6232 62.32%
Honey bee toxicity - 0.7931 79.31%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9605 96.05%

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 99.24% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.95% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.97% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.46% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.98% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.62% 85.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 92.38% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.15% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.83% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.15% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.87% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.40% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.95% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.75% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.10% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.04% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.84% 95.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.61% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.48% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.46% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.71% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 85.55% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.86% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.27% 96.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.12% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 82.08% 91.19%
CHEMBL2056 P21728 Dopamine D1 receptor 81.10% 91.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.74% 91.38%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.60% 96.67%

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 139590641
LOTUS LTS0158307
wikiData Q105229919