Methyl 3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate

Details

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Internal ID 3f4122b4-9af3-467c-9d71-313006199a97
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name methyl 3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate
SMILES (Canonical) CC1=CCC(C(C1CC=C(C)C)C(=O)OC)C2=CC=CC=C2
SMILES (Isomeric) CC1=CCC(C(C1CC=C(C)C)C(=O)OC)C2=CC=CC=C2
InChI InChI=1S/C20H26O2/c1-14(2)10-12-17-15(3)11-13-18(19(17)20(21)22-4)16-8-6-5-7-9-16/h5-11,17-19H,12-13H2,1-4H3
InChI Key OYRJVROOPLKPTA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26O2
Molecular Weight 298.40 g/mol
Exact Mass 298.193280068 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.88
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.9405 94.05%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8190 81.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9197 91.97%
OATP1B3 inhibitior + 0.8687 86.87%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8107 81.07%
P-glycoprotein inhibitior - 0.4943 49.43%
P-glycoprotein substrate - 0.7888 78.88%
CYP3A4 substrate + 0.5420 54.20%
CYP2C9 substrate - 0.6039 60.39%
CYP2D6 substrate - 0.8499 84.99%
CYP3A4 inhibition - 0.9779 97.79%
CYP2C9 inhibition - 0.7847 78.47%
CYP2C19 inhibition - 0.6127 61.27%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.7913 79.13%
CYP2C8 inhibition + 0.5189 51.89%
CYP inhibitory promiscuity + 0.8544 85.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5398 53.98%
Carcinogenicity (trinary) Non-required 0.6652 66.52%
Eye corrosion - 0.9672 96.72%
Eye irritation - 0.8817 88.17%
Skin irritation - 0.7542 75.42%
Skin corrosion - 0.9928 99.28%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8561 85.61%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.6677 66.77%
skin sensitisation + 0.5364 53.64%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.5521 55.21%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.5860 58.60%
Acute Oral Toxicity (c) III 0.7649 76.49%
Estrogen receptor binding + 0.7297 72.97%
Androgen receptor binding + 0.5836 58.36%
Thyroid receptor binding - 0.5670 56.70%
Glucocorticoid receptor binding + 0.5726 57.26%
Aromatase binding - 0.5299 52.99%
PPAR gamma + 0.5691 56.91%
Honey bee toxicity - 0.8534 85.34%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
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 96.65% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.85% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.63% 96.95%
CHEMBL2581 P07339 Cathepsin D 92.05% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.24% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.06% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.69% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.25% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.43% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.90% 97.09%
CHEMBL5028 O14672 ADAM10 83.88% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.34% 95.50%

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.
Boesenbergia rotunda

Cross-Links

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PubChem 74337645
LOTUS LTS0221169
wikiData Q105203503