(1R,3E,7E,11S,12R)-Dolabella-3,7,18-Trien-9-One
| Internal ID | 2dcddd69-6704-4273-9538-6a3a609debd2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (1R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-14(2)17-10-12-20(5)11-9-15(3)7-6-8-16(4)19(21)13-18(17)20/h8-9,17-18H,1,6-7,10-13H2,2-5H3/b15-9+,16-8+/t17-,18-,20-/m0/s1 |
| InChI Key | QWFVFRAHUCTMJX-SJGBTTITSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9506 | 95.06% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5349 | 53.49% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9340 | 93.40% |
| OATP1B3 inhibitior | - | 0.2852 | 28.52% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6460 | 64.60% |
| P-glycoprotein inhibitior | - | 0.6622 | 66.22% |
| P-glycoprotein substrate | - | 0.8218 | 82.18% |
| CYP3A4 substrate | + | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8815 | 88.15% |
| CYP2C9 inhibition | - | 0.8921 | 89.21% |
| CYP2C19 inhibition | - | 0.7881 | 78.81% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | - | 0.6402 | 64.02% |
| CYP2C8 inhibition | - | 0.7251 | 72.51% |
| CYP inhibitory promiscuity | - | 0.9176 | 91.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4808 | 48.08% |
| Eye corrosion | - | 0.9518 | 95.18% |
| Eye irritation | - | 0.7767 | 77.67% |
| Skin irritation | + | 0.7020 | 70.20% |
| Skin corrosion | - | 0.9705 | 97.05% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8905 | 89.05% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5805 | 58.05% |
| skin sensitisation | + | 0.8398 | 83.98% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5491 | 54.91% |
| Acute Oral Toxicity (c) | III | 0.7585 | 75.85% |
| Estrogen receptor binding | - | 0.6971 | 69.71% |
| Androgen receptor binding | - | 0.4847 | 48.47% |
| Thyroid receptor binding | + | 0.5569 | 55.69% |
| Glucocorticoid receptor binding | + | 0.5692 | 56.92% |
| Aromatase binding | + | 0.5403 | 54.03% |
| PPAR gamma | + | 0.5840 | 58.40% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 | 97.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.74% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.75% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.00% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.11% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.06% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.40% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.41% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.06% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.72% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.36% | 92.94% |
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 | 49831551 |
| LOTUS | LTS0217732 |
| wikiData | Q105229153 |