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2'-Demethylbenanomicin A

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 97167daa-7cbc-4b14-b6e9-c58606407cea
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 2-[[5-[3,5-dihydroxy-6-methyl-4-(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]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H39NO19/c1-10-4-16-23(30(49)20(10)36(53)39-8-19(42)43)22-14(7-15-24(31(22)50)27(46)13-5-12(54-3)6-17(40)21(13)26(15)45)28(47)34(16)57-38-33(52)35(25(44)11(2)56-38)58-37-32(51)29(48)18(41)9-55-37/h4-7,11,18,25,28-29,32-35,37-38,40-41,44,47-52H,8-9H2,1-3H3,(H,39,53)(H,42,43)
InChI Key IHDSFXZBMQANRD-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H39NO19
Molecular Weight 813.70 g/mol
Exact Mass 813.21162801 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.23
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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2'-Demethylbenanomicin A
2-[[5-[3,5-dihydroxy-6-methyl-4-(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]acetic acid

2D Structure

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2D Structure of 2'-Demethylbenanomicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8313 83.13%
Caco-2 - 0.8833 88.33%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Nucleus 0.5119 51.19%
OATP2B1 inhibitior - 0.7014 70.14%
OATP1B1 inhibitior + 0.8433 84.33%
OATP1B3 inhibitior + 0.9489 94.89%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8520 85.20%
P-glycoprotein inhibitior + 0.6637 66.37%
P-glycoprotein substrate + 0.6742 67.42%
CYP3A4 substrate + 0.7048 70.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.8856 88.56%
CYP2C9 inhibition - 0.8525 85.25%
CYP2C19 inhibition - 0.9125 91.25%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.8128 81.28%
CYP2C8 inhibition + 0.7014 70.14%
CYP inhibitory promiscuity - 0.8753 87.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6508 65.08%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.8309 83.09%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6670 66.70%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5230 52.30%
skin sensitisation - 0.9025 90.25%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9598 95.98%
Acute Oral Toxicity (c) III 0.7498 74.98%
Estrogen receptor binding + 0.8281 82.81%
Androgen receptor binding + 0.5877 58.77%
Thyroid receptor binding + 0.5288 52.88%
Glucocorticoid receptor binding + 0.6559 65.59%
Aromatase binding + 0.5747 57.47%
PPAR gamma + 0.7313 73.13%
Honey bee toxicity - 0.7727 77.27%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.7207 72.07%

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 99.43% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.07% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.21% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.78% 85.14%
CHEMBL4208 P20618 Proteasome component C5 96.19% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.80% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.52% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.07% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.18% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.91% 91.07%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 91.50% 87.67%
CHEMBL3401 O75469 Pregnane X receptor 91.40% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.38% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.36% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.97% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.60% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.62% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.30% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.93% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.05% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.01% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.68% 81.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.27% 96.38%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.75% 92.68%
CHEMBL226 P30542 Adenosine A1 receptor 81.94% 95.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.11% 96.90%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.87% 97.36%

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 196860
LOTUS LTS0230517
wikiData Q105112950