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(+/-)-Averufin

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 9e7c83d4-6fdf-411c-ac06-5944a6eb0229
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3
InChI Key RYFFZJHGQCKWMV-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H16O7
Molecular Weight 368.30 g/mol
Exact Mass 368.08960285 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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Averufin, (+/-)-
825142Q18L
UNII-825142Q18L
79896-28-9
2,6-Epoxy-2H-anthra(2,3-b)oxocin-8,13-dione, 3,4,5,6-tetrahydro-7,9,11-trihydroxy-2-methyl-, (+/-)-
2,6-Epoxy-2H-anthra(2,3-b)oxocin-8,13-dione, 3,4,5,6-tetrahydro-7,9,11-trihydroxy-2-methyl-
2-Methyl-7,9,11-trihydroxy-3,4,5,6-tetrahydro-2,6-epoxy-2H-anthra(2,3-b)oxocin-8,13-dione
2,6-Epoxy-2H-anthra(2,3-b)oxocin-8,13-dione, 3,4,5,6-tetrahydro-2-methyl-7,9,11-trihydroxy-
2,6-Epoxy-2H-anthra[2,3-b]oxocin-8,13-dione, 3,4,5,6-tetrahydro-7,9,11-trihydroxy-2-methyl-
SCHEMBL3277836
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (+/-)-Averufin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7453 74.53%
Caco-2 - 0.5975 59.75%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7931 79.31%
OATP2B1 inhibitior - 0.7091 70.91%
OATP1B1 inhibitior + 0.8861 88.61%
OATP1B3 inhibitior + 0.9597 95.97%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7749 77.49%
P-glycoprotein inhibitior - 0.7865 78.65%
P-glycoprotein substrate - 0.8134 81.34%
CYP3A4 substrate + 0.6273 62.73%
CYP2C9 substrate - 0.6170 61.70%
CYP2D6 substrate - 0.8278 82.78%
CYP3A4 inhibition - 0.5850 58.50%
CYP2C9 inhibition - 0.8072 80.72%
CYP2C19 inhibition - 0.8545 85.45%
CYP2D6 inhibition - 0.9102 91.02%
CYP1A2 inhibition + 0.5094 50.94%
CYP2C8 inhibition + 0.6078 60.78%
CYP inhibitory promiscuity - 0.9432 94.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6641 66.41%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.5053 50.53%
Skin irritation - 0.6563 65.63%
Skin corrosion - 0.8723 87.23%
Ames mutagenesis + 0.6072 60.72%
Human Ether-a-go-go-Related Gene inhibition - 0.7145 71.45%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8985 89.85%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.6859 68.59%
Acute Oral Toxicity (c) III 0.5215 52.15%
Estrogen receptor binding + 0.8536 85.36%
Androgen receptor binding + 0.7250 72.50%
Thyroid receptor binding + 0.5694 56.94%
Glucocorticoid receptor binding + 0.9131 91.31%
Aromatase binding + 0.7005 70.05%
PPAR gamma + 0.8727 87.27%
Honey bee toxicity - 0.8999 89.99%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9689 96.89%

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 99.41% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.88% 96.38%
CHEMBL2581 P07339 Cathepsin D 96.42% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.83% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.96% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.53% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.39% 96.21%
CHEMBL4208 P20618 Proteasome component C5 93.06% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.88% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.12% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.93% 95.89%
CHEMBL301 P24941 Cyclin-dependent kinase 2 88.61% 91.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.80% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.29% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.69% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.20% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.92% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.09% 90.71%
CHEMBL1929 P47989 Xanthine dehydrogenase 82.09% 96.12%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.07% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.02% 93.40%
CHEMBL226 P30542 Adenosine A1 receptor 81.36% 95.93%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.34% 94.42%
CHEMBL5255 O00206 Toll-like receptor 4 80.21% 92.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.17% 93.03%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.09% 99.29%

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 131171
LOTUS LTS0204938
wikiData Q27269304