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Furaquinocin G

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 b00184ac-848c-4bd8-a03e-d5dcd98a0ee8
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name 4-hydroxy-3-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)-7-methoxy-2,3,8-trimethyl-2H-benzo[g][1]benzofuran-6,9-dione
SMILES (Canonical) CC1C(C2=C(C=C3C(=C2O1)C(=O)C(=C(C3=O)OC)C)O)(C)C4CC=C(C(O4)O)C
SMILES (Isomeric) CC1C(C2=C(C=C3C(=C2O1)C(=O)C(=C(C3=O)OC)C)O)(C)C4CC=C(C(O4)O)C
InChI InChI=1S/C22H24O7/c1-9-6-7-14(29-21(9)26)22(4)11(3)28-20-15-12(8-13(23)16(20)22)18(25)19(27-5)10(2)17(15)24/h6,8,11,14,21,23,26H,7H2,1-5H3
InChI Key QYYCUZABDGTLCM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H24O7
Molecular Weight 400.40 g/mol
Exact Mass 400.15220310 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.78
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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134985-02-7
4-hydroxy-3-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)-7-methoxy-2,3,8-trimethyl-2H-benzo[g][1]benzofuran-6,9-dione
DTXSID10928842
4-Hydroxy-3-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)-7-methoxy-2,3,8-trimethyl-2,3-dihydronaphtho[1,2-b]furan-6,9-dione
Naphtho(1,2-b)furan-6,9-dione, 3-(3,6-dihydro-6-hydroxy-5-methyl-2H-pyran-2-yl)-2,3-dihydro-4-hydroxy-7-methoxy-2,3,8-trimethyl-

2D Structure

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2D Structure of Furaquinocin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9775 97.75%
Caco-2 - 0.5830 58.30%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7237 72.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8625 86.25%
OATP1B3 inhibitior + 0.8370 83.70%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5833 58.33%
P-glycoprotein inhibitior - 0.5991 59.91%
P-glycoprotein substrate - 0.6364 63.64%
CYP3A4 substrate + 0.6944 69.44%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8338 83.38%
CYP3A4 inhibition - 0.6145 61.45%
CYP2C9 inhibition - 0.5803 58.03%
CYP2C19 inhibition - 0.6463 64.63%
CYP2D6 inhibition - 0.8898 88.98%
CYP1A2 inhibition - 0.7856 78.56%
CYP2C8 inhibition - 0.6931 69.31%
CYP inhibitory promiscuity + 0.5743 57.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.5759 57.59%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8377 83.77%
Skin irritation - 0.7029 70.29%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7484 74.84%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6056 60.56%
skin sensitisation - 0.8213 82.13%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5271 52.71%
Acute Oral Toxicity (c) I 0.5819 58.19%
Estrogen receptor binding + 0.8138 81.38%
Androgen receptor binding + 0.5655 56.55%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8551 85.51%
Aromatase binding + 0.6583 65.83%
PPAR gamma + 0.6849 68.49%
Honey bee toxicity - 0.7844 78.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9767 97.67%

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 96.67% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.52% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.40% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.85% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 93.23% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.19% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.16% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.60% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.21% 99.15%
CHEMBL1937 Q92769 Histone deacetylase 2 89.62% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.41% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.95% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.20% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.21% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.16% 96.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.80% 93.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.59% 93.03%
CHEMBL2535 P11166 Glucose transporter 83.94% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.57% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.51% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.49% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.22% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.07% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.50% 92.94%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.38% 82.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.37% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 131839
LOTUS LTS0014825
wikiData Q82903666