(2R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol
| Internal ID | c15e58ae-294b-4889-83a4-5ccf3bb891b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (2R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-14-7-10-20(4)15(2)17(21)5-6-18(20)19(14,3)11-8-16-9-12-22-13-16/h9,12-14,17-18,21H,2,5-8,10-11H2,1,3-4H3/t14-,17-,18-,19+,20+/m1/s1 |
| InChI Key | SFLYEWVKFHGVIX-SBUWESJJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 33.40 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (2R,4aR,5S,6R,8aR)-5-[2-(3-Furanyl)ethyl]decahydro-5,6,8a-trimethyl-1-methylene-2-naphthalenol |
| (2R,4aR,5S,6R,8aR)-5-[2-(Furan-3-yl)ethyl]-5,6,8a-trimethyl-1-methylidenedecahydronaphthalen-2-ol |
| 24513-42-6 |
![2D Structure of (2R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a64b8120-85b2-11ee-a2b4-1937e5fab7b8.jpg "2D Structure of (2R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7502 | 75.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4243 | 42.43% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.6939 | 69.39% |
| OATP1B3 inhibitior | + | 0.8973 | 89.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7082 | 70.82% |
| P-glycoprotein inhibitior | - | 0.7767 | 77.67% |
| P-glycoprotein substrate | - | 0.7131 | 71.31% |
| CYP3A4 substrate | + | 0.6220 | 62.20% |
| CYP2C9 substrate | - | 0.6320 | 63.20% |
| CYP2D6 substrate | + | 0.3588 | 35.88% |
| CYP3A4 inhibition | + | 0.7709 | 77.09% |
| CYP2C9 inhibition | - | 0.7949 | 79.49% |
| CYP2C19 inhibition | + | 0.6286 | 62.86% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.5385 | 53.85% |
| CYP2C8 inhibition | + | 0.5620 | 56.20% |
| CYP inhibitory promiscuity | + | 0.5174 | 51.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5277 | 52.77% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | - | 0.5650 | 56.50% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.7770 | 77.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7385 | 73.85% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5231 | 52.31% |
| skin sensitisation | - | 0.6560 | 65.60% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7070 | 70.70% |
| Acute Oral Toxicity (c) | III | 0.6704 | 67.04% |
| Estrogen receptor binding | + | 0.8511 | 85.11% |
| Androgen receptor binding | + | 0.5649 | 56.49% |
| Thyroid receptor binding | + | 0.6791 | 67.91% |
| Glucocorticoid receptor binding | + | 0.8104 | 81.04% |
| Aromatase binding | + | 0.7139 | 71.39% |
| PPAR gamma | + | 0.5753 | 57.53% |
| Honey bee toxicity | - | 0.8067 | 80.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5632 | 56.32% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.82% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.86% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.56% | 90.17% |
| CHEMBL1944 | P08473 | Neprilysin | 88.14% | 92.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.55% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.78% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.33% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.02% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.44% | 86.33% |
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 | 101297707 |
| LOTUS | LTS0245081 |
| wikiData | Q105251852 |