(3aR,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione
| Internal ID | eaf39be0-7c64-4b75-8465-c28e708edcd7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (3aR,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione |
| SMILES (Canonical) | CC1CCC2C(=C(C)C)C(=O)CC2(CC=C(CCC1=O)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2C(=C(C)C)C(=O)C[C@]2(CC=C(CCC1=O)C)C |
| InChI | InChI=1S/C20H30O2/c1-13(2)19-16-8-7-15(4)17(21)9-6-14(3)10-11-20(16,5)12-18(19)22/h10,15-16H,6-9,11-12H2,1-5H3/t15-,16-,20-/m1/s1 |
| InChI Key | FFKOVFHESHSZPF-JXXFODFXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3aR,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/fa4d6230-872d-11ee-b432-2fc0b0bb68d0.jpg "2D Structure of (3aR,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8539 | 85.39% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6272 | 62.72% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7239 | 72.39% |
| P-glycoprotein inhibitior | - | 0.7026 | 70.26% |
| P-glycoprotein substrate | - | 0.7958 | 79.58% |
| CYP3A4 substrate | + | 0.6099 | 60.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8879 | 88.79% |
| CYP2C9 inhibition | - | 0.8917 | 89.17% |
| CYP2C19 inhibition | - | 0.7673 | 76.73% |
| CYP2D6 inhibition | - | 0.9552 | 95.52% |
| CYP1A2 inhibition | - | 0.8073 | 80.73% |
| CYP2C8 inhibition | - | 0.9045 | 90.45% |
| CYP inhibitory promiscuity | - | 0.9062 | 90.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5131 | 51.31% |
| Eye corrosion | - | 0.9685 | 96.85% |
| Eye irritation | - | 0.6699 | 66.99% |
| Skin irritation | + | 0.6732 | 67.32% |
| Skin corrosion | - | 0.9631 | 96.31% |
| Ames mutagenesis | - | 0.8011 | 80.11% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8167 | 81.67% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.8410 | 84.10% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5820 | 58.20% |
| Acute Oral Toxicity (c) | III | 0.6242 | 62.42% |
| Estrogen receptor binding | - | 0.6789 | 67.89% |
| Androgen receptor binding | - | 0.6798 | 67.98% |
| Thyroid receptor binding | - | 0.5520 | 55.20% |
| Glucocorticoid receptor binding | + | 0.5406 | 54.06% |
| Aromatase binding | - | 0.5351 | 53.51% |
| PPAR gamma | + | 0.5877 | 58.77% |
| Honey bee toxicity | - | 0.8916 | 89.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9742 | 97.42% |
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 | 93.58% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.54% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.96% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.34% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.17% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.05% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.87% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.57% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.44% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.73% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.32% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162897780 |
| LOTUS | LTS0143423 |
| wikiData | Q104994513 |