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Methyl 7-hydroxy-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate

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 f62b3f44-c661-44fa-9558-0e98dfb5cb5a
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name methyl 7-hydroxy-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate
SMILES (Canonical) CC1CCC2(C(CC=C(C3C(C1=O)C(C(O3)(C)O)C(=O)OC)C)C(=C(C(=O)O2)OC)C(C)C)C
SMILES (Isomeric) CC1CCC2(C(CC=C(C3C(C1=O)C(C(O3)(C)O)C(=O)OC)C)C(=C(C(=O)O2)OC)C(C)C)C
InChI InChI=1S/C26H38O8/c1-13(2)17-16-10-9-15(4)21-18(19(23(28)32-8)26(6,30)33-21)20(27)14(3)11-12-25(16,5)34-24(29)22(17)31-7/h9,13-14,16,18-19,21,30H,10-12H2,1-8H3
InChI Key DHYUORJOPDCJCU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38O8
Molecular Weight 478.60 g/mol
Exact Mass 478.25666817 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 7-hydroxy-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9709 97.09%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8102 81.02%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8812 88.12%
OATP1B3 inhibitior + 0.8716 87.16%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7108 71.08%
P-glycoprotein inhibitior + 0.6684 66.84%
P-glycoprotein substrate - 0.5462 54.62%
CYP3A4 substrate + 0.6872 68.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8940 89.40%
CYP3A4 inhibition - 0.6765 67.65%
CYP2C9 inhibition - 0.8973 89.73%
CYP2C19 inhibition - 0.9120 91.20%
CYP2D6 inhibition - 0.9445 94.45%
CYP1A2 inhibition - 0.7225 72.25%
CYP2C8 inhibition - 0.6276 62.76%
CYP inhibitory promiscuity - 0.9626 96.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5232 52.32%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.5550 55.50%
Skin corrosion - 0.8830 88.30%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5925 59.25%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5283 52.83%
skin sensitisation - 0.8046 80.46%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5789 57.89%
Acute Oral Toxicity (c) I 0.3191 31.91%
Estrogen receptor binding + 0.7086 70.86%
Androgen receptor binding + 0.6561 65.61%
Thyroid receptor binding + 0.6231 62.31%
Glucocorticoid receptor binding + 0.7949 79.49%
Aromatase binding + 0.6302 63.02%
PPAR gamma + 0.5944 59.44%
Honey bee toxicity - 0.6794 67.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9575 95.75%

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 97.96% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.51% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 94.00% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.03% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.25% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.71% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.84% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.57% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.51% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.21% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.55% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.48% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.95% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.33% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.74% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.15% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.95% 89.00%
CHEMBL2581 P07339 Cathepsin D 81.66% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.64% 82.69%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.63% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.53% 99.23%
CHEMBL1871 P10275 Androgen Receptor 80.90% 96.43%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.86% 98.75%
CHEMBL5028 O14672 ADAM10 80.50% 97.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.27% 85.30%

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 162815534
LOTUS LTS0030816
wikiData Q103818403