(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
| Internal ID | ebfe5bce-e0d8-40ef-b970-2825df627115 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one |
| SMILES (Canonical) | CC1=CCC2(C(CCC3(C(O3)CC1)C)C(=CC2=O)C(C)C)C |
| SMILES (Isomeric) | C/C/1=C\C[C@]2([C@H](CC[C@]3([C@@H](O3)CC1)C)C(=CC2=O)C(C)C)C |
| InChI | InChI=1S/C20H30O2/c1-13(2)15-12-17(21)19(4)10-8-14(3)6-7-18-20(5,22-18)11-9-16(15)19/h8,12-13,16,18H,6-7,9-11H2,1-5H3/b14-8+/t16-,18+,19+,20+/m1/s1 |
| InChI Key | UOOSOJLICIHJEA-CQCOECBDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 29.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/32a5b5d0-8642-11ee-8b6e-1d8df08e06fe.jpg "2D Structure of (1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.8462 | 84.62% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4918 | 49.18% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7119 | 71.19% |
| P-glycoprotein inhibitior | - | 0.7033 | 70.33% |
| P-glycoprotein substrate | - | 0.7936 | 79.36% |
| CYP3A4 substrate | + | 0.5715 | 57.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.8461 | 84.61% |
| CYP2C9 inhibition | - | 0.7712 | 77.12% |
| CYP2C19 inhibition | - | 0.5245 | 52.45% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | + | 0.6882 | 68.82% |
| CYP2C8 inhibition | - | 0.8488 | 84.88% |
| CYP inhibitory promiscuity | - | 0.8757 | 87.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5485 | 54.85% |
| Eye corrosion | - | 0.9682 | 96.82% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | + | 0.5878 | 58.78% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6577 | 65.77% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | + | 0.7038 | 70.38% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6079 | 60.79% |
| Acute Oral Toxicity (c) | III | 0.6687 | 66.87% |
| Estrogen receptor binding | + | 0.7173 | 71.73% |
| Androgen receptor binding | + | 0.5643 | 56.43% |
| Thyroid receptor binding | + | 0.5912 | 59.12% |
| Glucocorticoid receptor binding | + | 0.7697 | 76.97% |
| Aromatase binding | + | 0.5862 | 58.62% |
| PPAR gamma | + | 0.6256 | 62.56% |
| Honey bee toxicity | - | 0.8580 | 85.80% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9454 | 94.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.97% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.10% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.10% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.56% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.54% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.09% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.17% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.77% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.48% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.63% | 90.17% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.49% | 95.34% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.49% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.36% | 94.78% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.53% | 85.11% |
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 | 46887713 |
| LOTUS | LTS0167859 |
| wikiData | Q105276497 |