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Benhamycin

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 2daf91da-df9f-47c5-a38d-d5ceedb6a966
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
IUPAC Name 7-hydroxy-8,14-dimethoxy-11-methyl-5H-quinolino[3,4-b]acridin-6-one
SMILES (Canonical) CC1=CC2=C(C=C1)C(=C3C(=C4C(=C(C3=N2)OC)C5=CC=CC=C5NC4=O)O)OC
SMILES (Isomeric) CC1=CC2=C(C=C1)C(=C3C(=C4C(=C(C3=N2)OC)C5=CC=CC=C5NC4=O)O)OC
InChI InChI=1S/C23H18N2O4/c1-11-8-9-13-15(10-11)24-19-18(21(13)28-2)20(26)17-16(22(19)29-3)12-6-4-5-7-14(12)25-23(17)27/h4-10,26H,1-3H3,(H,25,27)
InChI Key AFFNBCRLIXERJL-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H18N2O4
Molecular Weight 386.40 g/mol
Exact Mass 386.12665706 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.41
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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7-hydroxy-8,14-dimethoxy-11-methyl-5H-quinolino[3,4-b]acridin-6-one
7-hydroxy-8,14-dimethoxy-11-methyl-5H-quinolino(3,4-b)acridin-6-one
RefChem:117009
CHEBI:227988

2D Structure

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2D Structure of Benhamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9457 94.57%
Caco-2 + 0.6549 65.49%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6908 69.08%
OATP2B1 inhibitior - 0.7240 72.40%
OATP1B1 inhibitior + 0.9009 90.09%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9041 90.41%
P-glycoprotein inhibitior + 0.8285 82.85%
P-glycoprotein substrate - 0.8313 83.13%
CYP3A4 substrate + 0.6464 64.64%
CYP2C9 substrate - 0.5898 58.98%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition + 0.5541 55.41%
CYP2C9 inhibition - 0.8400 84.00%
CYP2C19 inhibition - 0.6505 65.05%
CYP2D6 inhibition - 0.9369 93.69%
CYP1A2 inhibition + 0.6545 65.45%
CYP2C8 inhibition + 0.6965 69.65%
CYP inhibitory promiscuity - 0.7026 70.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9223 92.23%
Carcinogenicity (trinary) Non-required 0.6443 64.43%
Eye corrosion - 0.9937 99.37%
Eye irritation + 0.6125 61.25%
Skin irritation - 0.8856 88.56%
Skin corrosion - 0.9741 97.41%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4579 45.79%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.7158 71.58%
skin sensitisation - 0.9450 94.50%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.6417 64.17%
Acute Oral Toxicity (c) III 0.6542 65.42%
Estrogen receptor binding + 0.8778 87.78%
Androgen receptor binding + 0.7637 76.37%
Thyroid receptor binding + 0.7356 73.56%
Glucocorticoid receptor binding + 0.8800 88.00%
Aromatase binding + 0.6836 68.36%
PPAR gamma + 0.8304 83.04%
Honey bee toxicity - 0.9039 90.39%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.8379 83.79%

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 98.74% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.25% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.07% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.14% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.83% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 95.78% 94.75%
CHEMBL4302 P08183 P-glycoprotein 1 95.23% 92.98%
CHEMBL1951 P21397 Monoamine oxidase A 94.94% 91.49%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 94.48% 95.70%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.20% 93.99%
CHEMBL2581 P07339 Cathepsin D 92.66% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.71% 91.71%
CHEMBL2535 P11166 Glucose transporter 91.54% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.16% 86.33%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 88.44% 96.47%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.54% 92.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.85% 89.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.74% 92.68%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.11% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.77% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.84% 95.50%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.71% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.67% 96.09%
CHEMBL1907 P15144 Aminopeptidase N 82.04% 93.31%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 81.75% 85.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.10% 93.65%
CHEMBL3401 O75469 Pregnane X receptor 80.99% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.94% 99.15%
CHEMBL240 Q12809 HERG 80.91% 89.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.88% 99.17%
CHEMBL1781 P11387 DNA topoisomerase I 80.66% 97.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.52% 96.67%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.32% 96.39%

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 139588014
LOTUS LTS0181784
wikiData Q103816069