methyl (1R,4S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
| Internal ID | 9124595b-fd9e-404e-8cc9-406c03141c45 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (1R,4S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate |
| SMILES (Canonical) | CC1(CCCC2(C1C(C=C(C2CCC3=COC=C3)C(=O)OC)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1[C@H](C=C([C@@H]2CCC3=COC=C3)C(=O)OC)O)(C)C |
| InChI | InChI=1S/C21H30O4/c1-20(2)9-5-10-21(3)16(7-6-14-8-11-25-13-14)15(19(23)24-4)12-17(22)18(20)21/h8,11-13,16-18,22H,5-7,9-10H2,1-4H3/t16-,17-,18-,21+/m0/s1 |
| InChI Key | NVMUULOVKGJDTI-RYLXDESZSA-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) | 59.70 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/fe6a9b30-864b-11ee-b301-dde79ae873e7.jpg "2D Structure of methyl (1R,4S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.7373 | 73.73% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6992 | 69.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3624 | 36.24% |
| OATP1B3 inhibitior | - | 0.2623 | 26.23% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7667 | 76.67% |
| P-glycoprotein inhibitior | + | 0.6419 | 64.19% |
| P-glycoprotein substrate | - | 0.6065 | 60.65% |
| CYP3A4 substrate | + | 0.6798 | 67.98% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | + | 0.8128 | 81.28% |
| CYP2C9 inhibition | + | 0.5357 | 53.57% |
| CYP2C19 inhibition | + | 0.5562 | 55.62% |
| CYP2D6 inhibition | - | 0.8304 | 83.04% |
| CYP1A2 inhibition | + | 0.6150 | 61.50% |
| CYP2C8 inhibition | + | 0.6852 | 68.52% |
| CYP inhibitory promiscuity | + | 0.6330 | 63.30% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6051 | 60.51% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9709 | 97.09% |
| Skin irritation | - | 0.6190 | 61.90% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7506 | 75.06% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7717 | 77.17% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4822 | 48.22% |
| Acute Oral Toxicity (c) | III | 0.5489 | 54.89% |
| Estrogen receptor binding | + | 0.8728 | 87.28% |
| Androgen receptor binding | + | 0.6033 | 60.33% |
| Thyroid receptor binding | + | 0.6323 | 63.23% |
| Glucocorticoid receptor binding | + | 0.8482 | 84.82% |
| Aromatase binding | + | 0.6749 | 67.49% |
| PPAR gamma | + | 0.6702 | 67.02% |
| Honey bee toxicity | - | 0.8390 | 83.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 | 97.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.29% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.10% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.35% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.49% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.99% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.41% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.93% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.11% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.13% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.02% | 94.73% |
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 | 14486991 |
| LOTUS | LTS0245390 |
| wikiData | Q105186319 |