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Methyl 2-(2-acetyloxy-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl)-3,6-dihydroxybenzoate

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 5787d19f-b14b-473d-8e40-c0389c88e200
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name methyl 2-(2-acetyloxy-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl)-3,6-dihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H26O13/c1-12-8-16-22(19(37)9-12)29(42)33(44)28(41)15-6-7-32(33,30(16)46-13(2)34)11-14-10-20(38)25(26(39)21(14)15)27(40)23-17(35)4-5-18(36)24(23)31(43)45-3/h4-10,15,30,35-39,44H,11H2,1-3H3
InChI Key SABTZTAQTOWIRM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H26O13
Molecular Weight 630.50 g/mol
Exact Mass 630.13734088 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-(2-acetyloxy-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl)-3,6-dihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9521 95.21%
Caco-2 - 0.8525 85.25%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5261 52.61%
OATP2B1 inhibitior + 0.5661 56.61%
OATP1B1 inhibitior + 0.8169 81.69%
OATP1B3 inhibitior + 0.8339 83.39%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9882 98.82%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.5567 55.67%
CYP3A4 substrate + 0.7162 71.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8833 88.33%
CYP3A4 inhibition - 0.6454 64.54%
CYP2C9 inhibition - 0.8640 86.40%
CYP2C19 inhibition - 0.8640 86.40%
CYP2D6 inhibition - 0.8849 88.49%
CYP1A2 inhibition - 0.6521 65.21%
CYP2C8 inhibition + 0.7516 75.16%
CYP inhibitory promiscuity - 0.8069 80.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9418 94.18%
Carcinogenicity (trinary) Non-required 0.5372 53.72%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8890 88.90%
Skin irritation - 0.7156 71.56%
Skin corrosion - 0.9170 91.70%
Ames mutagenesis + 0.5477 54.77%
Human Ether-a-go-go-Related Gene inhibition + 0.7474 74.74%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5318 53.18%
skin sensitisation - 0.8573 85.73%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5881 58.81%
Acute Oral Toxicity (c) III 0.3974 39.74%
Estrogen receptor binding + 0.8041 80.41%
Androgen receptor binding + 0.7463 74.63%
Thyroid receptor binding + 0.5469 54.69%
Glucocorticoid receptor binding + 0.8237 82.37%
Aromatase binding + 0.5689 56.89%
PPAR gamma + 0.7115 71.15%
Honey bee toxicity - 0.7834 78.34%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9948 99.48%

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 99.84% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.39% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 98.22% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.26% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.22% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.58% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.72% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.66% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.13% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.98% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.76% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.20% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.67% 91.07%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.35% 91.79%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.73% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.33% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.00% 83.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.38% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.08% 96.38%
CHEMBL5028 O14672 ADAM10 82.24% 97.50%
CHEMBL2056 P21728 Dopamine D1 receptor 80.64% 91.00%
CHEMBL4208 P20618 Proteasome component C5 80.05% 90.00%

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 21022499
LOTUS LTS0183691
wikiData Q104197101