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Methyl 2-ethoxy-4,27-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-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 22ee2ead-edeb-4832-ae32-d7ea8cb82236
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl 2-ethoxy-4,27-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H68O9/c1-11-51-42(9)23-36(47)39-29(7)21-31-34(45)20-26(4)13-12-14-28(6)33(44)22-30(25(2)3)35(46)24-43(31,40(49)50-10)32(39)19-27(5)15-16-37(48)41(8)18-17-38(42)52-41/h19,25-26,28,30-32,36-38,47-48H,11-18,20-24H2,1-10H3
InChI Key GFHCNVLMNVSIIF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O9
Molecular Weight 729.00 g/mol
Exact Mass 728.48633374 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 7.29
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-ethoxy-4,27-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9924 99.24%
Caco-2 - 0.8176 81.76%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8528 85.28%
OATP2B1 inhibitior - 0.7209 72.09%
OATP1B1 inhibitior + 0.8115 81.15%
OATP1B3 inhibitior + 0.9662 96.62%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6157 61.57%
BSEP inhibitior + 0.9778 97.78%
P-glycoprotein inhibitior + 0.8032 80.32%
P-glycoprotein substrate + 0.7712 77.12%
CYP3A4 substrate + 0.7356 73.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8516 85.16%
CYP3A4 inhibition + 0.7228 72.28%
CYP2C9 inhibition - 0.5438 54.38%
CYP2C19 inhibition - 0.8328 83.28%
CYP2D6 inhibition - 0.9290 92.90%
CYP1A2 inhibition - 0.7417 74.17%
CYP2C8 inhibition + 0.6654 66.54%
CYP inhibitory promiscuity - 0.8291 82.91%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4906 49.06%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9148 91.48%
Skin irritation + 0.5328 53.28%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5181 51.81%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.6156 61.56%
skin sensitisation - 0.9007 90.07%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6872 68.72%
Acute Oral Toxicity (c) III 0.3511 35.11%
Estrogen receptor binding + 0.7680 76.80%
Androgen receptor binding + 0.7571 75.71%
Thyroid receptor binding - 0.5573 55.73%
Glucocorticoid receptor binding + 0.8056 80.56%
Aromatase binding + 0.7138 71.38%
PPAR gamma + 0.6570 65.70%
Honey bee toxicity - 0.6875 68.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9857 98.57%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.02% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.20% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.83% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.49% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.90% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 92.94% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.88% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.81% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.01% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.61% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.30% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.98% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.90% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.08% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.35% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.20% 90.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.98% 98.75%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.72% 90.93%
CHEMBL5028 O14672 ADAM10 83.64% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.25% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.02% 93.03%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.89% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.63% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.42% 99.23%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.27% 97.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.95% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.38% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 80.26% 91.19%

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 75311367
LOTUS LTS0208427
wikiData Q105007545