methyl 5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-4-oxocyclopent-2-ene-1-carboxylate
| Internal ID | 1e821130-9bb0-4b27-8f84-191fd82aa6d0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-4-oxocyclopent-2-ene-1-carboxylate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC3C(=O)C(=CC3(C(=O)OC)O)OC)CCCC2=C)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CC3C(=O)C(=CC3(C(=O)OC)O)OC)CCCC2=C)C |
| InChI | InChI=1S/C23H34O5/c1-14-8-7-9-18-21(14,3)11-10-15(2)22(18,4)12-16-19(24)17(27-5)13-23(16,26)20(25)28-6/h13,15-16,18,26H,1,7-12H2,2-6H3 |
| InChI Key | HKQNJGSYDWBDNF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of methyl 5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-4-oxocyclopent-2-ene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c133be30-8361-11ee-b37b-614e4cff7b86.jpg "2D Structure of methyl 5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-4-oxocyclopent-2-ene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.6599 | 65.99% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7425 | 74.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8665 | 86.65% |
| OATP1B3 inhibitior | - | 0.2934 | 29.34% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.7803 | 78.03% |
| BSEP inhibitior | - | 0.5742 | 57.42% |
| P-glycoprotein inhibitior | - | 0.4868 | 48.68% |
| P-glycoprotein substrate | - | 0.7454 | 74.54% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.7940 | 79.40% |
| CYP2C9 inhibition | - | 0.7864 | 78.64% |
| CYP2C19 inhibition | - | 0.8436 | 84.36% |
| CYP2D6 inhibition | - | 0.9571 | 95.71% |
| CYP1A2 inhibition | - | 0.7855 | 78.55% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9207 | 92.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9720 | 97.20% |
| Carcinogenicity (trinary) | Non-required | 0.6470 | 64.70% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8176 | 81.76% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7463 | 74.63% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5433 | 54.33% |
| skin sensitisation | - | 0.8059 | 80.59% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6381 | 63.81% |
| Acute Oral Toxicity (c) | I | 0.3370 | 33.70% |
| Estrogen receptor binding | + | 0.6021 | 60.21% |
| Androgen receptor binding | + | 0.6003 | 60.03% |
| Thyroid receptor binding | + | 0.6497 | 64.97% |
| Glucocorticoid receptor binding | + | 0.7821 | 78.21% |
| Aromatase binding | + | 0.7033 | 70.33% |
| PPAR gamma | + | 0.5740 | 57.40% |
| Honey bee toxicity | - | 0.8585 | 85.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.44% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.88% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.36% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.76% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.62% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.19% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.39% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.96% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.71% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.89% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 74034657 |
| LOTUS | LTS0235598 |
| wikiData | Q105029869 |