Ethyl 3-[4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate

Details

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Internal ID ff72a91e-a7e4-4bc7-a0f2-fdef20e3363f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name ethyl 3-[4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
SMILES (Canonical) CCOC(=O)CCC12CC13CCC4(C(CCC4(C3CCC2C(=C)C)C)C(C)C5CC=C(C(=O)O5)C)C
SMILES (Isomeric) CCOC(=O)CCC12CC13CCC4(C(CCC4(C3CCC2C(=C)C)C)C(C)C5CC=C(C(=O)O5)C)C
InChI InChI=1S/C32H48O4/c1-8-35-27(33)14-16-31-19-32(31)18-17-29(6)24(22(5)25-11-9-21(4)28(34)36-25)13-15-30(29,7)26(32)12-10-23(31)20(2)3/h9,22-26H,2,8,10-19H2,1,3-7H3
InChI Key LORJBNLTPQGANH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O4
Molecular Weight 496.70 g/mol
Exact Mass 496.35526001 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.42
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ethyl 3-[4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9892 98.92%
Caco-2 - 0.6238 62.38%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6811 68.11%
OATP2B1 inhibitior - 0.7091 70.91%
OATP1B1 inhibitior + 0.8161 81.61%
OATP1B3 inhibitior + 0.9641 96.41%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9689 96.89%
P-glycoprotein inhibitior + 0.7290 72.90%
P-glycoprotein substrate + 0.5422 54.22%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9063 90.63%
CYP3A4 inhibition - 0.6198 61.98%
CYP2C9 inhibition - 0.7772 77.72%
CYP2C19 inhibition - 0.7396 73.96%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.7051 70.51%
CYP2C8 inhibition + 0.6120 61.20%
CYP inhibitory promiscuity - 0.5950 59.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6870 68.70%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.5873 58.73%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7514 75.14%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.7990 79.90%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5078 50.78%
Acute Oral Toxicity (c) III 0.6595 65.95%
Estrogen receptor binding + 0.7843 78.43%
Androgen receptor binding + 0.7217 72.17%
Thyroid receptor binding + 0.5188 51.88%
Glucocorticoid receptor binding + 0.8097 80.97%
Aromatase binding + 0.7612 76.12%
PPAR gamma + 0.6539 65.39%
Honey bee toxicity - 0.7356 73.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5150 51.50%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.84% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.32% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.50% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.50% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.03% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.02% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.67% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.10% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.52% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.80% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.64% 89.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.26% 97.21%
CHEMBL4208 P20618 Proteasome component C5 83.20% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.19% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 82.17% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.70% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.68% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 81.44% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.08% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.24% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.24% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.16% 92.62%

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.
Kadsura heteroclita

Cross-Links

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PubChem 162877858
LOTUS LTS0243461
wikiData Q105154880