rel-(1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene
| Internal ID | 0d3a94ed-9746-4291-bb69-dd642ad9666c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (1R,3aR,4E,6R,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene |
| SMILES (Canonical) | CC1CCC=C(CCC2C(CCC2(C=C1)C)C(=C)C)C |
| SMILES (Isomeric) | C[C@@H]\1CC/C=C(/CC[C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(=C)C)\C |
| InChI | InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,13,17-19H,1,6,8-10,12,14H2,2-5H3/b13-11+,16-7+/t17-,18+,19+,20+/m1/s1 |
| InChI Key | DQSHCYDPVQKJSC-IAGGUBJBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.31 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| rel-(1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.8387 | 83.87% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7857 | 78.57% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9337 | 93.37% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4717 | 47.17% |
| P-glycoprotein inhibitior | - | 0.8087 | 80.87% |
| P-glycoprotein substrate | - | 0.7510 | 75.10% |
| CYP3A4 substrate | + | 0.5705 | 57.05% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7460 | 74.60% |
| CYP3A4 inhibition | - | 0.8690 | 86.90% |
| CYP2C9 inhibition | - | 0.7495 | 74.95% |
| CYP2C19 inhibition | - | 0.7099 | 70.99% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.7093 | 70.93% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8032 | 80.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Warning | 0.4729 | 47.29% |
| Eye corrosion | - | 0.8418 | 84.18% |
| Eye irritation | - | 0.9185 | 91.85% |
| Skin irritation | + | 0.5903 | 59.03% |
| Skin corrosion | - | 0.9808 | 98.08% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8657 | 86.57% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6320 | 63.20% |
| skin sensitisation | + | 0.8487 | 84.87% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7809 | 78.09% |
| Acute Oral Toxicity (c) | III | 0.8312 | 83.12% |
| Estrogen receptor binding | - | 0.6112 | 61.12% |
| Androgen receptor binding | + | 0.5494 | 54.94% |
| Thyroid receptor binding | + | 0.6445 | 64.45% |
| Glucocorticoid receptor binding | + | 0.6168 | 61.68% |
| Aromatase binding | - | 0.5715 | 57.15% |
| PPAR gamma | + | 0.5264 | 52.64% |
| Honey bee toxicity | - | 0.8678 | 86.78% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 98.65% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.74% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.56% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.88% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.78% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.26% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.14% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.95% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.69% | 93.40% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.45% | 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 | 51040259 |
| LOTUS | LTS0072611 |
| wikiData | Q27138299 |