4-Methoxy-8-[2-methoxy-4-methyl-5-(6-methyldeca-2,4-dien-2-yl)oxolan-3-yl]-3,7-dimethylocta-5,7-dien-2-one
| Internal ID | 6c2a3fa3-6d19-4e02-8ef6-cf3beb222e9b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4-methoxy-8-[2-methoxy-4-methyl-5-(6-methyldeca-2,4-dien-2-yl)oxolan-3-yl]-3,7-dimethylocta-5,7-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O4/c1-10-11-13-19(2)14-12-15-21(4)27-23(6)25(28(31-9)32-27)18-20(3)16-17-26(30-8)22(5)24(7)29/h12,14-19,22-23,25-28H,10-11,13H2,1-9H3 |
| InChI Key | YRVMEHJHUWJJNF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O4 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 4-Methoxy-8-[2-methoxy-4-methyl-5-(6-methyldeca-2,4-dien-2-yl)oxolan-3-yl]-3,7-dimethylocta-5,7-dien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/19287270-7f7f-11ee-86ad-7344c6233993.jpg "2D Structure of 4-Methoxy-8-[2-methoxy-4-methyl-5-(6-methyldeca-2,4-dien-2-yl)oxolan-3-yl]-3,7-dimethylocta-5,7-dien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.5756 | 57.56% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5173 | 51.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8483 | 84.83% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8710 | 87.10% |
| P-glycoprotein inhibitior | + | 0.7610 | 76.10% |
| P-glycoprotein substrate | + | 0.5836 | 58.36% |
| CYP3A4 substrate | + | 0.6765 | 67.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.8229 | 82.29% |
| CYP2C9 inhibition | - | 0.7791 | 77.91% |
| CYP2C19 inhibition | - | 0.5575 | 55.75% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | + | 0.5173 | 51.73% |
| CYP2C8 inhibition | - | 0.6389 | 63.89% |
| CYP inhibitory promiscuity | + | 0.5766 | 57.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5775 | 57.75% |
| Eye corrosion | - | 0.9481 | 94.81% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | - | 0.5608 | 56.08% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.5528 | 55.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7532 | 75.32% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5254 | 52.54% |
| skin sensitisation | - | 0.7612 | 76.12% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6471 | 64.71% |
| Acute Oral Toxicity (c) | III | 0.6077 | 60.77% |
| Estrogen receptor binding | + | 0.6814 | 68.14% |
| Androgen receptor binding | - | 0.5136 | 51.36% |
| Thyroid receptor binding | + | 0.6231 | 62.31% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6018 | 60.18% |
| PPAR gamma | + | 0.6150 | 61.50% |
| Honey bee toxicity | - | 0.8033 | 80.33% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9397 | 93.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.08% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.98% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.11% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.74% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.71% | 91.19% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.42% | 93.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.25% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.94% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.37% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.64% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.97% | 90.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.29% | 91.81% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.47% | 92.88% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.11% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78155825 |
| LOTUS | LTS0246620 |
| wikiData | Q104202013 |