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Bequinostatin C

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 fbe1ae3f-c9b2-408e-9d6e-4770d949d33f
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 1,7,9,11-tetrahydroxy-8,13-dioxo-3-pentylbenzo[a]tetracene-2-carboxylic acid
SMILES (Canonical) CCCCCC1=C(C(=C2C(=C1)C=CC3=C(C4=C(C=C32)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)O)C(=O)O
SMILES (Isomeric) CCCCCC1=C(C(=C2C(=C1)C=CC3=C(C4=C(C=C32)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)O)C(=O)O
InChI InChI=1S/C28H22O8/c1-2-3-4-5-12-8-13-6-7-15-16(20(13)26(33)21(12)28(35)36)11-18-23(25(15)32)27(34)22-17(24(18)31)9-14(29)10-19(22)30/h6-11,29-30,32-33H,2-5H2,1H3,(H,35,36)
InChI Key NJGDHHRUAFIFFQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H22O8
Molecular Weight 486.50 g/mol
Exact Mass 486.13146766 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.02
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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152175-74-1
1,7,9,11-tetrahydroxy-8,13-dioxo-3-pentylbenzo[a]tetracene-2-carboxylic acid
8,13-Dihydro-1,7,9,11-tetrahydroxy-8,13-dioxo-3-pentylbenzo(a)naphthacene-2-carboxylic acid
DTXSID70164966
Benzo(a)naphthacene-2-carboxylic acid, 8,13-dihydro-1,7,9,11-tetrahydroxy-8,13-dioxo-3-pentyl-
1,7,9,11-tetrahydroxy-8,13-dioxo-3-pentylbenzo(a)tetracene-2-carboxylic acid
RefChem:119030
DTXCID9087457
Benzo[a]naphthacene-2-carboxylicacid, 8,13-dihydro-1,7,9,11-tetrahydroxy-8,13-dioxo-3-pentyl-
1,7,9,11-Tetrahydroxy-8,13-dioxo-3-pentyl-8,13-dihydrobenzo[a]tetracene-2-carboxylic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Bequinostatin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9514 95.14%
Caco-2 - 0.8256 82.56%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7666 76.66%
OATP2B1 inhibitior + 0.5766 57.66%
OATP1B1 inhibitior + 0.8550 85.50%
OATP1B3 inhibitior + 0.9162 91.62%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior + 0.5626 56.26%
P-glycoprotein inhibitior - 0.5722 57.22%
P-glycoprotein substrate + 0.5595 55.95%
CYP3A4 substrate + 0.5946 59.46%
CYP2C9 substrate - 0.6243 62.43%
CYP2D6 substrate - 0.8840 88.40%
CYP3A4 inhibition - 0.6830 68.30%
CYP2C9 inhibition - 0.6295 62.95%
CYP2C19 inhibition - 0.7879 78.79%
CYP2D6 inhibition - 0.8329 83.29%
CYP1A2 inhibition - 0.5671 56.71%
CYP2C8 inhibition + 0.8340 83.40%
CYP inhibitory promiscuity - 0.5954 59.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9211 92.11%
Carcinogenicity (trinary) Non-required 0.6679 66.79%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.6922 69.22%
Skin irritation - 0.5663 56.63%
Skin corrosion - 0.7951 79.51%
Ames mutagenesis + 0.6163 61.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4176 41.76%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.6478 64.78%
skin sensitisation - 0.8183 81.83%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.6707 67.07%
Acute Oral Toxicity (c) II 0.4335 43.35%
Estrogen receptor binding + 0.8771 87.71%
Androgen receptor binding + 0.8114 81.14%
Thyroid receptor binding - 0.5196 51.96%
Glucocorticoid receptor binding + 0.7517 75.17%
Aromatase binding + 0.5878 58.78%
PPAR gamma + 0.7939 79.39%
Honey bee toxicity - 0.9308 93.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5420 54.20%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 99.21% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 99.19% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.10% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 94.27% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.87% 99.23%
CHEMBL1929 P47989 Xanthine dehydrogenase 93.60% 96.12%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.90% 94.42%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.83% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.70% 89.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.31% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.10% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.46% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.17% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.08% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.21% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.34% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.75% 94.45%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.91% 92.68%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.43% 91.71%
CHEMBL1811 P34995 Prostanoid EP1 receptor 84.71% 95.71%
CHEMBL2535 P11166 Glucose transporter 84.54% 98.75%
CHEMBL1781 P11387 DNA topoisomerase I 83.61% 97.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.62% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.04% 96.00%
CHEMBL4208 P20618 Proteasome component C5 80.18% 90.00%

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 198787
LOTUS LTS0026938
wikiData Q77368858