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Urdamycin N8

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 14a44efe-0bec-4dca-8f75-49c57b9360d9
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (5R,6R)-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]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
SMILES (Canonical) CC1C(CCC(O1)OC2CC(OC(C2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C(C(C6=C5C(=CC(=C6)C)O)OC)OC)O)OC7CC(C(C(O7)C)O)O
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)[C@H]([C@@H](C6=C5C(=CC(=C6)C)O)OC)OC)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O
InChI InChI=1S/C39H48O14/c1-15-11-21-29(22(40)12-15)31-32(39(48-6)38(21)47-5)37(46)30-20(36(31)45)8-7-19(35(30)44)25-14-26(34(43)18(4)49-25)53-27-10-9-24(16(2)50-27)52-28-13-23(41)33(42)17(3)51-28/h7-8,11-12,16-18,23-28,33-34,38-44H,9-10,13-14H2,1-6H3/t16-,17+,18+,23+,24-,25+,26+,27-,28-,33+,34+,38+,39+/m0/s1
InChI Key NLGPIAQPPWHQDB-GSXYIDNASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H48O14
Molecular Weight 740.80 g/mol
Exact Mass 740.30440620 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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(5R,6R)-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]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
(5R,6R)-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)-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo(a)anthracene-7,12-dione
RefChem:193229
CHEBI:213590

2D Structure

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2D Structure of Urdamycin N8

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9317 93.17%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7736 77.36%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8580 85.80%
OATP1B3 inhibitior + 0.9079 90.79%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8821 88.21%
BSEP inhibitior + 0.8287 82.87%
P-glycoprotein inhibitior + 0.6990 69.90%
P-glycoprotein substrate + 0.6579 65.79%
CYP3A4 substrate + 0.7106 71.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8550 85.50%
CYP3A4 inhibition - 0.9298 92.98%
CYP2C9 inhibition - 0.7945 79.45%
CYP2C19 inhibition - 0.7992 79.92%
CYP2D6 inhibition - 0.8918 89.18%
CYP1A2 inhibition - 0.6314 63.14%
CYP2C8 inhibition + 0.5952 59.52%
CYP inhibitory promiscuity - 0.9240 92.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5799 57.99%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.7373 73.73%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis + 0.6246 62.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6478 64.78%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8520 85.20%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5097 50.97%
Acute Oral Toxicity (c) II 0.4347 43.47%
Estrogen receptor binding + 0.8357 83.57%
Androgen receptor binding + 0.7152 71.52%
Thyroid receptor binding - 0.4935 49.35%
Glucocorticoid receptor binding + 0.7807 78.07%
Aromatase binding + 0.6530 65.30%
PPAR gamma + 0.7433 74.33%
Honey bee toxicity - 0.7207 72.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9852 98.52%

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 99.29% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.25% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.88% 96.38%
CHEMBL1951 P21397 Monoamine oxidase A 97.20% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.30% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.75% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.67% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.14% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.78% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 91.54% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.37% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.31% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.41% 92.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.09% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.07% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.05% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.82% 96.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.77% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.59% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 86.16% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.90% 91.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.73% 93.03%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.01% 97.33%
CHEMBL2056 P21728 Dopamine D1 receptor 84.05% 91.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.13% 90.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.12% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.70% 97.14%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.56% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.49% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.44% 96.95%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.97% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 81.48% 94.73%
CHEMBL4208 P20618 Proteasome component C5 81.33% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.08% 94.45%
CHEMBL301 P24941 Cyclin-dependent kinase 2 80.83% 91.23%

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 139590633
LOTUS LTS0040854
wikiData Q105181326