5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
| Internal ID | 9aad9710-f1cd-4cfc-8882-31f6d7af9289 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-1-en-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,18?,19+,20+/m1/s1 |
| InChI Key | VRKPTRXBPBHQJB-BSGIDTONSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-1-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/chelodane.jpg "2D Structure of 5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-1-en-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7537 | 75.37% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5769 | 57.69% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8327 | 83.27% |
| OATP1B3 inhibitior | + | 0.8896 | 88.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8382 | 83.82% |
| P-glycoprotein inhibitior | - | 0.8735 | 87.35% |
| P-glycoprotein substrate | - | 0.9025 | 90.25% |
| CYP3A4 substrate | + | 0.5778 | 57.78% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.5954 | 59.54% |
| CYP2C9 inhibition | - | 0.7970 | 79.70% |
| CYP2C19 inhibition | - | 0.7873 | 78.73% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.8189 | 81.89% |
| CYP2C8 inhibition | - | 0.5696 | 56.96% |
| CYP inhibitory promiscuity | - | 0.7134 | 71.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6366 | 63.66% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.7666 | 76.66% |
| Skin irritation | - | 0.5820 | 58.20% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7091 | 70.91% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6923 | 69.23% |
| skin sensitisation | + | 0.7603 | 76.03% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8253 | 82.53% |
| Acute Oral Toxicity (c) | III | 0.6230 | 62.30% |
| Estrogen receptor binding | + | 0.5873 | 58.73% |
| Androgen receptor binding | - | 0.6305 | 63.05% |
| Thyroid receptor binding | + | 0.6144 | 61.44% |
| Glucocorticoid receptor binding | + | 0.5892 | 58.92% |
| Aromatase binding | + | 0.6384 | 63.84% |
| PPAR gamma | - | 0.7214 | 72.14% |
| Honey bee toxicity | - | 0.9063 | 90.63% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 98.45% | 97.25% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 92.62% | 99.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.65% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.41% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.91% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.76% | 92.94% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.32% | 97.64% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.05% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.52% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.39% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.05% | 91.07% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.88% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.40% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.38% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.00% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.19% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.06% | 95.56% |
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 | 10062831 |
| LOTUS | LTS0264564 |
| wikiData | Q105291832 |