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Methyl 3-(7-acetyloxy-17-ethyl-1,5,10-trimethyl-12-oxo-9-prop-1-en-2-yl-16,20-dioxapentacyclo[15.2.1.02,14.05,14.06,11]icos-6(11)-en-10-yl)propanoate

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 b22c3acc-8a87-4957-9c17-a362f7a28c68
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl 3-(7-acetyloxy-17-ethyl-1,5,10-trimethyl-12-oxo-9-prop-1-en-2-yl-16,20-dioxapentacyclo[15.2.1.02,14.05,14.06,11]icos-6(11)-en-10-yl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O7/c1-9-32-15-14-30(7,39-32)24-10-13-29(6)27-23(38-20(4)33)16-21(19(2)3)28(5,12-11-25(35)36-8)26(27)22(34)17-31(24,29)18-37-32/h21,23-24H,2,9-18H2,1,3-8H3
InChI Key ZYNKTKAKQHBMHK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O7
Molecular Weight 542.70 g/mol
Exact Mass 542.32435380 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.85
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3-(7-acetyloxy-17-ethyl-1,5,10-trimethyl-12-oxo-9-prop-1-en-2-yl-16,20-dioxapentacyclo[15.2.1.02,14.05,14.06,11]icos-6(11)-en-10-yl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 - 0.6617 66.17%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7542 75.42%
OATP2B1 inhibitior - 0.7220 72.20%
OATP1B1 inhibitior + 0.7956 79.56%
OATP1B3 inhibitior + 0.9672 96.72%
MATE1 inhibitior - 0.5400 54.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9634 96.34%
P-glycoprotein inhibitior + 0.7638 76.38%
P-glycoprotein substrate + 0.6822 68.22%
CYP3A4 substrate + 0.7128 71.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8980 89.80%
CYP3A4 inhibition - 0.5141 51.41%
CYP2C9 inhibition - 0.7866 78.66%
CYP2C19 inhibition - 0.7617 76.17%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.7775 77.75%
CYP2C8 inhibition + 0.7110 71.10%
CYP inhibitory promiscuity - 0.7171 71.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5636 56.36%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8660 86.60%
Skin irritation - 0.5982 59.82%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5177 51.77%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6983 69.83%
skin sensitisation - 0.8519 85.19%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.8752 87.52%
Acute Oral Toxicity (c) III 0.6899 68.99%
Estrogen receptor binding + 0.6900 69.00%
Androgen receptor binding + 0.6951 69.51%
Thyroid receptor binding + 0.5523 55.23%
Glucocorticoid receptor binding + 0.8042 80.42%
Aromatase binding + 0.7828 78.28%
PPAR gamma + 0.6624 66.24%
Honey bee toxicity - 0.6619 66.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.44% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 89.55% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.81% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.76% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.70% 91.24%
CHEMBL2581 P07339 Cathepsin D 87.69% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.67% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.55% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.06% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.99% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 84.95% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.81% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.61% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.53% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.42% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.85% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.85% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.82% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.92% 80.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.34% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.53% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.96% 82.50%
CHEMBL5028 O14672 ADAM10 80.71% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.65% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.31% 96.90%

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 101914579
LOTUS LTS0254824
wikiData Q104202930