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Benanomicin 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 04ef6451-a99a-4359-93e2-88a4f7c1c02a
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)N
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)N
InChI InChI=1S/C39H42N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1
InChI Key IHIIRQILYAXIOH-NUVDETJMSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C39H42N2O18
Molecular Weight 826.80 g/mol
Exact Mass 826.24326249 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -0.87
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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Pradimicin C
116249-66-2
2AEY6X9QC2
UNII-2AEY6X9QC2
ANTIBIOTIC BU-3608C
CHEBI:8351
SCHEMBL2228764
DTXSID001317618
BU-3608C
116249-66-2 (as free salt)
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Benanomicin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8718 87.18%
Caco-2 - 0.8780 87.80%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Nucleus 0.6347 63.47%
OATP2B1 inhibitior - 0.6941 69.41%
OATP1B1 inhibitior + 0.8479 84.79%
OATP1B3 inhibitior + 0.9440 94.40%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6964 69.64%
P-glycoprotein inhibitior + 0.6829 68.29%
P-glycoprotein substrate + 0.7091 70.91%
CYP3A4 substrate + 0.7077 70.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.8891 88.91%
CYP2C9 inhibition - 0.9078 90.78%
CYP2C19 inhibition - 0.9373 93.73%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.8469 84.69%
CYP2C8 inhibition + 0.6806 68.06%
CYP inhibitory promiscuity - 0.9518 95.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5902 59.02%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.8431 84.31%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7083 70.83%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5837 58.37%
skin sensitisation - 0.9059 90.59%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8959 89.59%
Acute Oral Toxicity (c) III 0.6992 69.92%
Estrogen receptor binding + 0.8163 81.63%
Androgen receptor binding + 0.6125 61.25%
Thyroid receptor binding + 0.5633 56.33%
Glucocorticoid receptor binding + 0.6963 69.63%
Aromatase binding + 0.6198 61.98%
PPAR gamma + 0.7566 75.66%
Honey bee toxicity - 0.7267 72.67%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5052 50.52%
Fish aquatic toxicity - 0.5397 53.97%

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 99.47% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.10% 99.15%
CHEMBL2581 P07339 Cathepsin D 96.55% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.50% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.01% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.51% 89.00%
CHEMBL4208 P20618 Proteasome component C5 95.42% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.08% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.04% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.64% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.57% 90.71%
CHEMBL205 P00918 Carbonic anhydrase II 92.79% 98.44%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.22% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 90.68% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.61% 96.38%
CHEMBL3401 O75469 Pregnane X receptor 88.93% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.99% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.58% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.16% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.01% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.96% 94.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.94% 85.31%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.74% 92.68%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.34% 99.17%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.42% 97.31%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.21% 97.36%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.18% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.95% 97.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.84% 87.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.71% 97.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.06% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.97% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.55% 94.42%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.38% 96.90%

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 5464366
LOTUS LTS0157238
wikiData Q27108055