Methyl 6-hydroxy-8,15,15-trimethyl-4-methylidene-10-oxobicyclo[9.3.1]pentadeca-7,11-diene-12-carboxylate
| Internal ID | 15a7fb32-36f2-416c-abbf-117c1631a667 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 6-hydroxy-8,15,15-trimethyl-4-methylidene-10-oxobicyclo[9.3.1]pentadeca-7,11-diene-12-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-13-6-7-15-8-9-17(20(24)25-5)19(21(15,3)4)18(23)12-14(2)11-16(22)10-13/h11,15-16,22H,1,6-10,12H2,2-5H3 |
| InChI Key | MEZXULZUADULAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 6-hydroxy-8,15,15-trimethyl-4-methylidene-10-oxobicyclo[9.3.1]pentadeca-7,11-diene-12-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/297fcdd0-868c-11ee-bc79-efd186bc3e89.jpg "2D Structure of Methyl 6-hydroxy-8,15,15-trimethyl-4-methylidene-10-oxobicyclo[9.3.1]pentadeca-7,11-diene-12-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.6329 | 63.29% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8322 | 83.22% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8610 | 86.10% |
| OATP1B3 inhibitior | + | 0.8034 | 80.34% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5650 | 56.50% |
| P-glycoprotein inhibitior | - | 0.7338 | 73.38% |
| P-glycoprotein substrate | - | 0.6512 | 65.12% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.8993 | 89.93% |
| CYP3A4 inhibition | - | 0.6660 | 66.60% |
| CYP2C9 inhibition | - | 0.7418 | 74.18% |
| CYP2C19 inhibition | - | 0.8349 | 83.49% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.6693 | 66.93% |
| CYP2C8 inhibition | - | 0.6311 | 63.11% |
| CYP inhibitory promiscuity | - | 0.9723 | 97.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8743 | 87.43% |
| Carcinogenicity (trinary) | Non-required | 0.7020 | 70.20% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8326 | 83.26% |
| Skin irritation | + | 0.5158 | 51.58% |
| Skin corrosion | - | 0.9661 | 96.61% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7146 | 71.46% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6193 | 61.93% |
| skin sensitisation | - | 0.5954 | 59.54% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5578 | 55.78% |
| Acute Oral Toxicity (c) | III | 0.7488 | 74.88% |
| Estrogen receptor binding | + | 0.5790 | 57.90% |
| Androgen receptor binding | - | 0.6930 | 69.30% |
| Thyroid receptor binding | - | 0.6114 | 61.14% |
| Glucocorticoid receptor binding | + | 0.7267 | 72.67% |
| Aromatase binding | - | 0.5123 | 51.23% |
| PPAR gamma | + | 0.5798 | 57.98% |
| Honey bee toxicity | - | 0.8567 | 85.67% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.67% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.08% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.55% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.53% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.68% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.90% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.92% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.15% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.97% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.94% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.77% | 96.43% |
| CHEMBL5028 | O14672 | ADAM10 | 84.60% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.36% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.35% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.94% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.46% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162902438 |
| LOTUS | LTS0139677 |
| wikiData | Q105162503 |