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Comazaphilone 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 d9775437-3637-4ccb-8a1a-2b28f9672844
Taxonomy Organoheterocyclic compounds > Azaphilones
IUPAC Name [(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(22(3,27)20(25)14(12)10-29-13)30-21(26)17-11(2)7-15(23)18(24)19(17)28-4/h5-8,16,23-24,27H,9-10H2,1-4H3/b6-5+/t16-,22-/m1/s1
InChI Key VWYGBXGOGQHZHM-JBAXFHHXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24O8
Molecular Weight 416.40 g/mol
Exact Mass 416.14711772 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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CHEBI:70014
rel-(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate
((6R,7R)-7-hydroxy-7-methyl-8-oxo-3-((E)-prop-1-enyl)-5,6-dihydro-1H-isochromen-6-yl) 3,4-dihydroxy-2-methoxy-6-methylbenzoate
[(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate
rel-(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-((1E)-prop-1-en-1-yl)-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate
RefChem:127566
1265490-39-8
CHEMBL1689199
Q27138355
(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Comazaphilone E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9501 95.01%
Caco-2 - 0.5342 53.42%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7397 73.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8582 85.82%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.4854 48.54%
P-glycoprotein inhibitior - 0.4303 43.03%
P-glycoprotein substrate - 0.5412 54.12%
CYP3A4 substrate + 0.6534 65.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8540 85.40%
CYP3A4 inhibition - 0.8088 80.88%
CYP2C9 inhibition - 0.7583 75.83%
CYP2C19 inhibition - 0.6627 66.27%
CYP2D6 inhibition - 0.8697 86.97%
CYP1A2 inhibition + 0.6938 69.38%
CYP2C8 inhibition + 0.6447 64.47%
CYP inhibitory promiscuity - 0.8739 87.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6385 63.85%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9302 93.02%
Skin irritation - 0.7208 72.08%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3888 38.88%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8330 83.30%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8901 89.01%
Acute Oral Toxicity (c) III 0.4302 43.02%
Estrogen receptor binding + 0.8951 89.51%
Androgen receptor binding + 0.5311 53.11%
Thyroid receptor binding + 0.6270 62.70%
Glucocorticoid receptor binding + 0.7860 78.60%
Aromatase binding + 0.5491 54.91%
PPAR gamma + 0.6474 64.74%
Honey bee toxicity - 0.7744 77.44%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9883 98.83%

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 99.77% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.61% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.06% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.34% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.32% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.85% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.61% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.39% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.59% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 87.47% 91.19%
CHEMBL4208 P20618 Proteasome component C5 87.09% 90.00%
CHEMBL2581 P07339 Cathepsin D 85.96% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.68% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.63% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 85.39% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.21% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.36% 96.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.08% 82.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.34% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.04% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 80.43% 92.98%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 80.25% 95.55%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.11% 92.62%

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 51041754
LOTUS LTS0209125
wikiData Q27138355