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Ethyl 2-(4,22-dihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetate

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 d34f0b92-0633-438c-ac42-c3c7a2a65aac
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name ethyl 2-(4,22-dihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetate
SMILES (Canonical) CCOC(=O)CC1C2=C(CC(C3C(=O)C45C6C(C(C(=O)C6(CCC3(C2)O4)C)C)C7C(O5)C(C(=O)O7)(C)O)O)C(O1)(C)C
SMILES (Isomeric) CCOC(=O)CC1C2=C(CC(C3C(=O)C45C6C(C(C(=O)C6(CCC3(C2)O4)C)C)C7C(O5)C(C(=O)O7)(C)O)O)C(O1)(C)C
InChI InChI=1S/C31H40O11/c1-7-38-18(33)11-17-14-12-30-9-8-28(5)22-19(13(2)23(28)34)21-25(29(6,37)26(36)39-21)41-31(22,42-30)24(35)20(30)16(32)10-15(14)27(3,4)40-17/h13,16-17,19-22,25,32,37H,7-12H2,1-6H3
InChI Key QVHLTAAZKZKNQZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40O11
Molecular Weight 588.60 g/mol
Exact Mass 588.25706209 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ethyl 2-(4,22-dihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9781 97.81%
Caco-2 - 0.8005 80.05%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8422 84.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8283 82.83%
OATP1B3 inhibitior + 0.9670 96.70%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8870 88.70%
P-glycoprotein inhibitior + 0.7752 77.52%
P-glycoprotein substrate + 0.6285 62.85%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8835 88.35%
CYP3A4 inhibition + 0.5260 52.60%
CYP2C9 inhibition - 0.6718 67.18%
CYP2C19 inhibition - 0.8734 87.34%
CYP2D6 inhibition - 0.9232 92.32%
CYP1A2 inhibition - 0.7919 79.19%
CYP2C8 inhibition + 0.6599 65.99%
CYP inhibitory promiscuity - 0.8790 87.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Danger 0.4332 43.32%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9040 90.40%
Skin irritation + 0.6132 61.32%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.5344 53.44%
Human Ether-a-go-go-Related Gene inhibition - 0.6067 60.67%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5498 54.98%
skin sensitisation - 0.8805 88.05%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5266 52.66%
Acute Oral Toxicity (c) III 0.6179 61.79%
Estrogen receptor binding + 0.7282 72.82%
Androgen receptor binding + 0.7394 73.94%
Thyroid receptor binding - 0.5196 51.96%
Glucocorticoid receptor binding + 0.7531 75.31%
Aromatase binding + 0.7528 75.28%
PPAR gamma + 0.6751 67.51%
Honey bee toxicity - 0.6976 69.76%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6260 62.60%
Fish aquatic toxicity + 0.9838 98.38%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.95% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 96.84% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.22% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.37% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.32% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 89.97% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.13% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.07% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.69% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 84.47% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.45% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.62% 96.77%
CHEMBL2581 P07339 Cathepsin D 83.39% 98.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.88% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.76% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 82.36% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.29% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.10% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.01% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.82% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.15% 99.23%

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.
Schisandra rubriflora

Cross-Links

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PubChem 74070579
LOTUS LTS0205359
wikiData Q105228664