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Quanolirone II

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 53a5fb1b-87b0-45a1-bfa2-5d588f736872
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 1,6,10-trihydroxy-2-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione
SMILES (Canonical) CC1C(CCC(O1)OC2CC(OC(C2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C6C(=CC(=CC6=C5O)C)O)O)O
SMILES (Isomeric) CC1C(CCC(O1)OC2CC(OC(C2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C6C(=CC(=CC6=C5O)C)O)O)O
InChI InChI=1S/C31H32O10/c1-12-8-18-17(21(33)9-12)10-19-26(30(18)37)29(36)16-5-4-15(28(35)25(16)31(19)38)22-11-23(27(34)14(3)39-22)41-24-7-6-20(32)13(2)40-24/h4-5,8-10,13-14,20,22-24,27,32-35,37H,6-7,11H2,1-3H3
InChI Key QNOJERQXICDFKV-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H32O10
Molecular Weight 564.60 g/mol
Exact Mass 564.19954721 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.52
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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1,6,10-Trihydroxy-2-[5-hydroxy-4-(5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6-methyl-tetrahydro-pyran-2-yl]-8-methyl-naphthacene-5,12-dione
1,6,10-trihydroxy-2-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione
1,6,10-trihydroxy-2-[5-hydroxy-4-(5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-6-methyl-tetrahydropyran-2-yl]-8-methyl-tetracene-5,12-dione

2D Structure

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2D Structure of Quanolirone II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8986 89.86%
Caco-2 - 0.8639 86.39%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8156 81.56%
OATP2B1 inhibitior - 0.7200 72.00%
OATP1B1 inhibitior + 0.8775 87.75%
OATP1B3 inhibitior - 0.2468 24.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8358 83.58%
BSEP inhibitior + 0.9430 94.30%
P-glycoprotein inhibitior - 0.4750 47.50%
P-glycoprotein substrate + 0.6064 60.64%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 0.8296 82.96%
CYP2D6 substrate - 0.8354 83.54%
CYP3A4 inhibition - 0.9548 95.48%
CYP2C9 inhibition - 0.8937 89.37%
CYP2C19 inhibition - 0.9149 91.49%
CYP2D6 inhibition - 0.9541 95.41%
CYP1A2 inhibition - 0.5687 56.87%
CYP2C8 inhibition + 0.5350 53.50%
CYP inhibitory promiscuity - 0.9518 95.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6548 65.48%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9334 93.34%
Skin irritation - 0.7690 76.90%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5672 56.72%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5800 58.00%
skin sensitisation - 0.9206 92.06%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7241 72.41%
Acute Oral Toxicity (c) I 0.3621 36.21%
Estrogen receptor binding + 0.8814 88.14%
Androgen receptor binding + 0.6755 67.55%
Thyroid receptor binding + 0.5225 52.25%
Glucocorticoid receptor binding + 0.6966 69.66%
Aromatase binding + 0.6029 60.29%
PPAR gamma + 0.7698 76.98%
Honey bee toxicity - 0.8021 80.21%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9706 97.06%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.90% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.59% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.29% 89.00%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.91% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.98% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.90% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 93.58% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.48% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.36% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.00% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.88% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.34% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.66% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.56% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.11% 99.15%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.75% 97.33%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 86.39% 82.67%
CHEMBL2056 P21728 Dopamine D1 receptor 85.40% 91.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.48% 83.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.77% 96.09%
CHEMBL1871 P10275 Androgen Receptor 81.72% 96.43%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.62% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 81.60% 94.73%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.51% 96.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.50% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.47% 92.94%
CHEMBL4302 P08183 P-glycoprotein 1 81.23% 92.98%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.80% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.60% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 80.40% 91.19%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.01% 100.00%

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 475708
LOTUS LTS0237840
wikiData Q77516719