Quinofuracin C

Details

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Internal ID 76287b18-87a0-451e-bd26-40a3f7c9303c
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 3-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-1,6,8-trihydroxy-2-[(1S)-1-hydroxyhexyl]anthracene-9,10-dione
SMILES (Canonical) CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)OC4C(C(C(O4)C(CO)O)O)O)O
SMILES (Isomeric) CCCCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O
InChI InChI=1S/C26H30O12/c1-2-3-4-5-13(29)19-16(37-26-24(36)23(35)25(38-26)15(31)9-27)8-12-18(22(19)34)21(33)17-11(20(12)32)6-10(28)7-14(17)30/h6-8,13,15,23-31,34-36H,2-5,9H2,1H3/t13-,15+,23+,24+,25-,26+/m0/s1
InChI Key FSDUZFJDDJPNJC-LZGRLKLLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H30O12
Molecular Weight 534.50 g/mol
Exact Mass 534.17372639 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.37
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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CHEMBL3422269

2D Structure

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2D Structure of Quinofuracin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9210 92.10%
Caco-2 - 0.9030 90.30%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7391 73.91%
OATP2B1 inhibitior - 0.5785 57.85%
OATP1B1 inhibitior + 0.8836 88.36%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8042 80.42%
BSEP inhibitior - 0.5810 58.10%
P-glycoprotein inhibitior - 0.5757 57.57%
P-glycoprotein substrate - 0.5604 56.04%
CYP3A4 substrate + 0.6580 65.80%
CYP2C9 substrate - 0.8377 83.77%
CYP2D6 substrate - 0.8477 84.77%
CYP3A4 inhibition - 0.5417 54.17%
CYP2C9 inhibition - 0.7814 78.14%
CYP2C19 inhibition - 0.6910 69.10%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.5789 57.89%
CYP2C8 inhibition + 0.5499 54.99%
CYP inhibitory promiscuity - 0.7874 78.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6521 65.21%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.7123 71.23%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6935 69.35%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8722 87.22%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4737 47.37%
Acute Oral Toxicity (c) III 0.5822 58.22%
Estrogen receptor binding + 0.8373 83.73%
Androgen receptor binding + 0.5738 57.38%
Thyroid receptor binding - 0.5903 59.03%
Glucocorticoid receptor binding + 0.5409 54.09%
Aromatase binding + 0.5615 56.15%
PPAR gamma + 0.5547 55.47%
Honey bee toxicity - 0.8647 86.47%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5523 55.23%
Fish aquatic toxicity + 0.9919 99.19%

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 99.43% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.01% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.93% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.43% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.52% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.19% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.98% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.99% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.88% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.73% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.64% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.58% 96.90%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.16% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.30% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.00% 97.21%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.87% 91.81%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.74% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.35% 86.33%

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 101911086
LOTUS LTS0244051
wikiData Q77279229