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Urdamycin N4

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 dcbdee33-3763-4cb5-acfe-55c67d8a3ade
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name 9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H42O13/c1-14-9-20-22(38)11-21-31(30(20)23(39)10-14)36(44)19-6-5-18(35(43)32(19)37(21)45)26-13-27(34(42)17(4)46-26)50-28-8-7-25(15(2)47-28)49-29-12-24(40)33(41)16(3)48-29/h5-6,9-11,15-17,24-29,33-34,38-43H,7-8,12-13H2,1-4H3/t15-,16+,17+,24+,25-,26+,27+,28-,29-,33+,34+/m0/s1
InChI Key KGTWKAUEXPRGLK-DAWZRJLJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O13
Molecular Weight 694.70 g/mol
Exact Mass 694.26254139 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.40
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Urdamycin N4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8163 81.63%
Caco-2 - 0.8707 87.07%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8106 81.06%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8513 85.13%
OATP1B3 inhibitior + 0.8411 84.11%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8358 83.58%
BSEP inhibitior + 0.8178 81.78%
P-glycoprotein inhibitior + 0.6483 64.83%
P-glycoprotein substrate + 0.7072 70.72%
CYP3A4 substrate + 0.7089 70.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8451 84.51%
CYP3A4 inhibition - 0.9641 96.41%
CYP2C9 inhibition - 0.9190 91.90%
CYP2C19 inhibition - 0.9121 91.21%
CYP2D6 inhibition - 0.9584 95.84%
CYP1A2 inhibition - 0.6065 60.65%
CYP2C8 inhibition + 0.5635 56.35%
CYP inhibitory promiscuity - 0.9774 97.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6689 66.89%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.7655 76.55%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4807 48.07%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.9117 91.17%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7992 79.92%
Acute Oral Toxicity (c) III 0.3120 31.20%
Estrogen receptor binding + 0.8236 82.36%
Androgen receptor binding + 0.6940 69.40%
Thyroid receptor binding - 0.5059 50.59%
Glucocorticoid receptor binding + 0.6978 69.78%
Aromatase binding + 0.6640 66.40%
PPAR gamma + 0.7392 73.92%
Honey bee toxicity - 0.7707 77.07%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9743 97.43%

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 99.89% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.57% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.53% 89.00%
CHEMBL2581 P07339 Cathepsin D 98.49% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.03% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.51% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.97% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 93.78% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.71% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.95% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.30% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.68% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.62% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.66% 97.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.58% 96.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.71% 95.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.13% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.97% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 85.61% 91.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.04% 96.67%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.24% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.59% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 82.49% 91.19%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.99% 82.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.58% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.13% 96.77%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.55% 90.93%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.52% 100.00%

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 139590639
LOTUS LTS0014554
wikiData Q105140976