PlantaeDB Logo
Login Sign-up

Bequinostatin D

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

Top
Internal ID 192fb8da-6b4e-4aa7-b9e4-543410fbdaf2
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 1,7,9,11-tetrahydroxy-3-pentylbenzo[a]tetracene-8,13-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H22O6/c1-2-3-4-5-13-8-14-6-7-16-17(22(14)20(29)9-13)12-19-24(26(16)32)27(33)23-18(25(19)31)10-15(28)11-21(23)30/h6-12,28-30,32H,2-5H2,1H3
InChI Key KQPKOQPRDHCAAB-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H22O6
Molecular Weight 442.50 g/mol
Exact Mass 442.14163842 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.32
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

Top
152175-75-2
1,7,9,11-tetrahydroxy-3-pentylbenzo[a]tetracene-8,13-dione
3-Pentyl-1,7,9,11-tetrahydroxybenzo(a)naphthacene-8,13-dione
8,13-Dihydro-1,7,9,11-tetrahydroxy-8,13-dioxo-3-pentylbenzo(a)naphthacene
DTXSID30164967
Benzo(a)naphthacene-8,13-dione, 1,7,9,11-tetrahydroxy-3-pentyl-
Benzo(a)naphthacene-8,13-dione, 3-pentyl-1,7,9,11-tetrahydroxy-
8,13-dihydro-1,7,9,11 tetrahydroxy-8-13-dioxo-3-pentylbenzo(a)naphthacene

2D Structure

Top
2D Structure of Bequinostatin D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9730 97.30%
Caco-2 - 0.7166 71.66%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7730 77.30%
OATP2B1 inhibitior + 0.5744 57.44%
OATP1B1 inhibitior + 0.8320 83.20%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4636 46.36%
P-glycoprotein inhibitior - 0.5231 52.31%
P-glycoprotein substrate + 0.5447 54.47%
CYP3A4 substrate + 0.6286 62.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7875 78.75%
CYP3A4 inhibition + 0.5472 54.72%
CYP2C9 inhibition + 0.5184 51.84%
CYP2C19 inhibition - 0.5957 59.57%
CYP2D6 inhibition - 0.6771 67.71%
CYP1A2 inhibition + 0.7798 77.98%
CYP2C8 inhibition + 0.7726 77.26%
CYP inhibitory promiscuity + 0.6207 62.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8811 88.11%
Carcinogenicity (trinary) Non-required 0.6591 65.91%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.7069 70.69%
Skin irritation - 0.5799 57.99%
Skin corrosion - 0.7811 78.11%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4301 43.01%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5853 58.53%
skin sensitisation - 0.8334 83.34%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.4734 47.34%
Acute Oral Toxicity (c) III 0.6837 68.37%
Estrogen receptor binding + 0.8970 89.70%
Androgen receptor binding + 0.8734 87.34%
Thyroid receptor binding + 0.5226 52.26%
Glucocorticoid receptor binding + 0.7610 76.10%
Aromatase binding + 0.6580 65.80%
PPAR gamma + 0.8402 84.02%
Honey bee toxicity - 0.9240 92.40%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7160 71.60%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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
CHEMBL1951 P21397 Monoamine oxidase A 99.75% 91.49%
CHEMBL2581 P07339 Cathepsin D 99.55% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL1929 P47989 Xanthine dehydrogenase 95.45% 96.12%
CHEMBL240 Q12809 HERG 94.79% 89.76%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.86% 89.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.85% 92.08%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 92.99% 92.68%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.45% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.83% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.16% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.97% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.42% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 87.85% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.44% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.89% 95.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.88% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.49% 97.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.07% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.83% 94.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.62% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.11% 91.71%
CHEMBL1914 P06276 Butyrylcholinesterase 82.03% 95.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.77% 96.37%
CHEMBL1781 P11387 DNA topoisomerase I 80.22% 97.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.14% 96.00%

Plants that contains it

Top
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

Top
PubChem 198788
LOTUS LTS0040211
wikiData Q77566545