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Quinofuracin E

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 ff035c6a-1750-425e-99f2-fbdbf145ba03
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (4S,8R)-16-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2,18-dihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
SMILES (Canonical) C1COC2C1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)OC6C(C(C(O6)C(CO)O)O)O
SMILES (Isomeric) C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O[C@H]6[C@@H]([C@H]([C@@H](O6)[C@@H](CO)O)O)O
InChI InChI=1S/C24H22O12/c25-6-12(27)22-20(31)21(32)24(36-22)34-7-3-9-14(11(26)4-7)18(29)16-10(17(9)28)5-13-15(19(16)30)8-1-2-33-23(8)35-13/h3-5,8,12,20-27,30-32H,1-2,6H2/t8-,12+,20+,21+,22-,23+,24+/m0/s1
InChI Key OLFHZTHTAYTUJX-RRBVTZQMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H22O12
Molecular Weight 502.40 g/mol
Exact Mass 502.11112613 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.73
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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CHEMBL3422271

2D Structure

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2D Structure of Quinofuracin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5975 59.75%
Caco-2 - 0.9202 92.02%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6157 61.57%
OATP2B1 inhibitior - 0.5615 56.15%
OATP1B1 inhibitior + 0.9002 90.02%
OATP1B3 inhibitior + 0.9435 94.35%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7474 74.74%
P-glycoprotein inhibitior - 0.6509 65.09%
P-glycoprotein substrate - 0.6444 64.44%
CYP3A4 substrate + 0.6699 66.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.8449 84.49%
CYP2C9 inhibition - 0.7826 78.26%
CYP2C19 inhibition - 0.7604 76.04%
CYP2D6 inhibition - 0.8764 87.64%
CYP1A2 inhibition - 0.7527 75.27%
CYP2C8 inhibition + 0.5665 56.65%
CYP inhibitory promiscuity - 0.8265 82.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5688 56.88%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8469 84.69%
Skin irritation - 0.8252 82.52%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis + 0.6502 65.02%
Human Ether-a-go-go-Related Gene inhibition + 0.7147 71.47%
Micronuclear - 0.5267 52.67%
Hepatotoxicity - 0.7146 71.46%
skin sensitisation - 0.8307 83.07%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6092 60.92%
Acute Oral Toxicity (c) III 0.6076 60.76%
Estrogen receptor binding + 0.7458 74.58%
Androgen receptor binding + 0.5980 59.80%
Thyroid receptor binding - 0.6337 63.37%
Glucocorticoid receptor binding - 0.5337 53.37%
Aromatase binding - 0.5063 50.63%
PPAR gamma + 0.6198 61.98%
Honey bee toxicity - 0.7725 77.25%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8071 80.71%

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 99.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.31% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.29% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.26% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.79% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.83% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.12% 99.15%
CHEMBL4208 P20618 Proteasome component C5 91.71% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.99% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.81% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.26% 96.21%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.60% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.38% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.02% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.65% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.25% 95.89%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 85.24% 96.11%
CHEMBL4581 P52732 Kinesin-like protein 1 83.39% 93.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.19% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.18% 99.17%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.13% 82.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.64% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.57% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.17% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.03% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.60% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.90% 95.83%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.28% 97.33%

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 118735494
LOTUS LTS0086313
wikiData Q77508520