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Feudomycin B

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 d3e263c4-64fa-4343-9a0a-bf14d92315eb
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-9-(2-oxopropyl)-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(CC(=O)C)O)N)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(CC(=O)C)O)N)O
InChI InChI=1S/C28H31NO10/c1-11(30)8-28(36)9-14-20(17(10-28)39-18-7-15(29)23(31)12(2)38-18)27(35)22-21(25(14)33)24(32)13-5-4-6-16(37-3)19(13)26(22)34/h4-6,12,15,17-18,23,31,33,35-36H,7-10,29H2,1-3H3
InChI Key GKOUBQUQZFFVPW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H31NO10
Molecular Weight 541.50 g/mol
Exact Mass 541.19479619 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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Doxorubicin Impurity 50
UNII-SV8FPE7YP7
orb3024265
SCHEMBL29885676
DTXSID001000469
TN10656
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-1-methoxy-8-(2-oxopropyl)-6,8,11-trihydroxy-, (8S-cis)
DB-229584
10-((4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-1-methoxy-8-(2-oxopropyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
10-((4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-8,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Feudomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5709 57.09%
Caco-2 - 0.8253 82.53%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Nucleus 0.7547 75.47%
OATP2B1 inhibitior - 0.7438 74.38%
OATP1B1 inhibitior + 0.9006 90.06%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8269 82.69%
P-glycoprotein inhibitior - 0.5101 51.01%
P-glycoprotein substrate + 0.9381 93.81%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8060 80.60%
CYP3A4 inhibition - 0.8648 86.48%
CYP2C9 inhibition - 0.9029 90.29%
CYP2C19 inhibition - 0.9306 93.06%
CYP2D6 inhibition - 0.9146 91.46%
CYP1A2 inhibition + 0.6471 64.71%
CYP2C8 inhibition - 0.9017 90.17%
CYP inhibitory promiscuity - 0.8864 88.64%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5239 52.39%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9421 94.21%
Skin irritation - 0.8103 81.03%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis + 0.9363 93.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4031 40.31%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8864 88.64%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6029 60.29%
Acute Oral Toxicity (c) II 0.4438 44.38%
Estrogen receptor binding + 0.8847 88.47%
Androgen receptor binding + 0.8012 80.12%
Thyroid receptor binding - 0.5051 50.51%
Glucocorticoid receptor binding + 0.8724 87.24%
Aromatase binding + 0.8173 81.73%
PPAR gamma + 0.8326 83.26%
Honey bee toxicity - 0.7118 71.18%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8503 85.03%

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 99.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.88% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.12% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.87% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.66% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.30% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.93% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 93.22% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.02% 95.89%
CHEMBL2535 P11166 Glucose transporter 90.55% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.28% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.24% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.54% 92.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.01% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.08% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.15% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 84.08% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.57% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.57% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.31% 97.14%

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 157383
LOTUS LTS0186482
wikiData Q82994085