[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)phenyl] acetate

Details

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Internal ID 5f1e3505-1e28-4eb9-888f-b258470b0554
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)phenyl] acetate
SMILES (Canonical) CC(=CCCC(=CCC1=C(C(=C(C=C1O)OC)CC=C(C)C)OC(=O)C)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CC1=C(C(=C(C=C1O)OC)CC=C(C)C)OC(=O)C)/C)C
InChI InChI=1S/C24H34O4/c1-16(2)9-8-10-18(5)12-14-20-22(26)15-23(27-7)21(13-11-17(3)4)24(20)28-19(6)25/h9,11-12,15,26H,8,10,13-14H2,1-7H3/b18-12+
InChI Key RUXSSLSXRICFGZ-LDADJPATSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H34O4
Molecular Weight 386.50 g/mol
Exact Mass 386.24570956 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 7.00
Atomic LogP (AlogP) 6.07
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)phenyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.6955 69.55%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8959 89.59%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8797 87.97%
OATP1B3 inhibitior + 0.8867 88.67%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7985 79.85%
P-glycoprotein inhibitior + 0.7653 76.53%
P-glycoprotein substrate - 0.8636 86.36%
CYP3A4 substrate + 0.5116 51.16%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.7918 79.18%
CYP3A4 inhibition - 0.6559 65.59%
CYP2C9 inhibition - 0.5399 53.99%
CYP2C19 inhibition + 0.6739 67.39%
CYP2D6 inhibition - 0.8932 89.32%
CYP1A2 inhibition + 0.6072 60.72%
CYP2C8 inhibition - 0.6325 63.25%
CYP inhibitory promiscuity - 0.7016 70.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7341 73.41%
Carcinogenicity (trinary) Non-required 0.7207 72.07%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.7338 73.38%
Skin irritation - 0.7790 77.90%
Skin corrosion - 0.9764 97.64%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7194 71.94%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.6377 63.77%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.6642 66.42%
Acute Oral Toxicity (c) III 0.5199 51.99%
Estrogen receptor binding + 0.7999 79.99%
Androgen receptor binding + 0.5662 56.62%
Thyroid receptor binding + 0.5922 59.22%
Glucocorticoid receptor binding + 0.7350 73.50%
Aromatase binding + 0.6832 68.32%
PPAR gamma + 0.8285 82.85%
Honey bee toxicity - 0.8017 80.17%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5655 56.55%
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 97.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.21% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.41% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.10% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.85% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 87.68% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.27% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.27% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.01% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.26% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.22% 97.21%
CHEMBL2535 P11166 Glucose transporter 83.12% 98.75%
CHEMBL4208 P20618 Proteasome component C5 82.63% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.44% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.87% 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.
Bosistoa pentacocca

Cross-Links

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PubChem 101713166
LOTUS LTS0232609
wikiData Q105245866