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[3-[3-[3-(3-acetyloxyprop-1-enyl)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxo-1H-isochromen-5-ylidene]prop-1-enyl]-6-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate

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 7a264fad-485b-48fb-a76c-f591b282abee
Taxonomy Organoheterocyclic compounds > Azaphilones
IUPAC Name [3-[3-[3-(3-acetyloxyprop-1-enyl)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxo-1H-isochromen-5-ylidene]prop-1-enyl]-6-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate
SMILES (Canonical) CC1=CC(=CC(=C1C(=O)OC2(C(CC3=C(C2=O)COC(=C3)C=CC=C4C5=C(COC(=C5)C=CCOC(=O)C)C(=O)C(C4=O)(C)OC(=O)C6=C(C=C(C=C6C)O)O)O)C)O)O
SMILES (Isomeric) CC1=CC(=CC(=C1C(=O)OC2(C(CC3=C(C2=O)COC(=C3)C=CC=C4C5=C(COC(=C5)C=CCOC(=O)C)C(=O)C(C4=O)(C)OC(=O)C6=C(C=C(C=C6C)O)O)O)C)O)O
InChI InChI=1S/C44H40O16/c1-21-12-25(46)16-33(48)36(21)41(54)59-43(4)35(50)15-24-14-27(57-19-31(24)39(43)52)8-6-10-29-30-18-28(9-7-11-56-23(3)45)58-20-32(30)40(53)44(5,38(29)51)60-42(55)37-22(2)13-26(47)17-34(37)49/h6-10,12-14,16-18,35,46-50H,11,15,19-20H2,1-5H3
InChI Key OKFVUUNONWWGHO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H40O16
Molecular Weight 824.80 g/mol
Exact Mass 824.23163518 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 16
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[3-[3-(3-acetyloxyprop-1-enyl)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxo-1H-isochromen-5-ylidene]prop-1-enyl]-6-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9309 93.09%
Caco-2 - 0.8507 85.07%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6871 68.71%
OATP2B1 inhibitior - 0.5669 56.69%
OATP1B1 inhibitior + 0.8318 83.18%
OATP1B3 inhibitior + 0.8859 88.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9800 98.00%
P-glycoprotein inhibitior + 0.7981 79.81%
P-glycoprotein substrate + 0.6007 60.07%
CYP3A4 substrate + 0.7247 72.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8760 87.60%
CYP3A4 inhibition - 0.8641 86.41%
CYP2C9 inhibition - 0.8439 84.39%
CYP2C19 inhibition - 0.8312 83.12%
CYP2D6 inhibition - 0.9082 90.82%
CYP1A2 inhibition - 0.7389 73.89%
CYP2C8 inhibition + 0.7177 71.77%
CYP inhibitory promiscuity - 0.8142 81.42%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5607 56.07%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.7391 73.91%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7334 73.34%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.7491 74.91%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7488 74.88%
Acute Oral Toxicity (c) III 0.5539 55.39%
Estrogen receptor binding + 0.8402 84.02%
Androgen receptor binding + 0.7899 78.99%
Thyroid receptor binding + 0.6001 60.01%
Glucocorticoid receptor binding + 0.6878 68.78%
Aromatase binding + 0.6603 66.03%
PPAR gamma + 0.7357 73.57%
Honey bee toxicity - 0.7336 73.36%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9888 98.88%

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 99.21% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.44% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.92% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.85% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.99% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.52% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.18% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.06% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.17% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.00% 96.95%
CHEMBL4208 P20618 Proteasome component C5 86.42% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.58% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 84.73% 95.93%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.32% 97.28%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.12% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.27% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.89% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.21% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.03% 97.09%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.90% 96.12%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.64% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.36% 99.23%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.50% 86.92%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.22% 94.42%

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 162967710
LOTUS LTS0180517
wikiData Q104193446