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[(4R,5Z,7S,8R,9S)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] hexanoate

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 5012082b-d81b-4779-b90a-9a963b475a25
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name [(4R,5Z,7S,8R,9S)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] hexanoate
SMILES (Canonical) CCCCCC(=O)OC1C(C(CC(=CC(=O)OC)C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C
SMILES (Isomeric) CCCCCC(=O)O[C@H]1[C@@H]([C@H](C/C(=C/C(=O)OC)/[C@@]2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C
InChI InChI=1S/C28H34O10/c1-6-7-8-9-20(29)38-23-16(3)15(2)10-17(11-21(30)33-4)28(26(31)27(32)34-5)13-35-25-22(28)18(23)12-19-24(25)37-14-36-19/h11-12,15-16,23H,6-10,13-14H2,1-5H3/b17-11-/t15-,16+,23-,28+/m0/s1
InChI Key CAOGJIYLLPIVFO-STKWJVJYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34O10
Molecular Weight 530.60 g/mol
Exact Mass 530.21519728 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4R,5Z,7S,8R,9S)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] hexanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 - 0.5436 54.36%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7490 74.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8532 85.32%
OATP1B3 inhibitior + 0.9579 95.79%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9642 96.42%
P-glycoprotein inhibitior + 0.9104 91.04%
P-glycoprotein substrate + 0.6933 69.33%
CYP3A4 substrate + 0.6714 67.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8831 88.31%
CYP3A4 inhibition + 0.8321 83.21%
CYP2C9 inhibition - 0.7669 76.69%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8935 89.35%
CYP1A2 inhibition - 0.6242 62.42%
CYP2C8 inhibition + 0.6327 63.27%
CYP inhibitory promiscuity + 0.5416 54.16%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4494 44.94%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.7666 76.66%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6588 65.88%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5539 55.39%
skin sensitisation - 0.7904 79.04%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.4791 47.91%
Acute Oral Toxicity (c) III 0.4956 49.56%
Estrogen receptor binding + 0.8057 80.57%
Androgen receptor binding + 0.7177 71.77%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.9015 90.15%
Aromatase binding + 0.6987 69.87%
PPAR gamma + 0.6865 68.65%
Honey bee toxicity - 0.7301 73.01%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7013 70.13%
Fish aquatic toxicity + 0.9914 99.14%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.74% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.59% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.54% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.35% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.83% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.99% 97.25%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.80% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.01% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.84% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.34% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 86.29% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.99% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.35% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 85.28% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.12% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.77% 99.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.60% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.38% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.01% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.39% 89.00%
CHEMBL5028 O14672 ADAM10 81.03% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.90% 96.47%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.60% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.15% 100.00%

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 163190935
LOTUS LTS0112365
wikiData Q103816739