(3aR,5E,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene
| Internal ID | 0d2f42cd-a13f-41e0-a43e-f9621947eb24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (3aR,5E,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene |
| SMILES (Canonical) | CC1=CCCC(=CCC2(CCC(=C(C)C)C2CC1)C)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/C[C@]2(CCC(=C(C)C)[C@@H]2CC1)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/h7,11,19H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t19-,20-/m0/s1 |
| InChI Key | VSEDLQDFSQWMRG-TUGVSPSRSA-N |
| Popularity | 2 references 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 | 5.70 |
| Atomic LogP (AlogP) | 6.60 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3aR,5E,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene](https://plantaedb.com/storage/docs/compounds/2023/11/ae3ae920-8566-11ee-89ac-7dda06773f74.jpg "2D Structure of (3aR,5E,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.9739 | 97.39% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6698 | 66.98% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9236 | 92.36% |
| OATP1B3 inhibitior | + | 0.9601 | 96.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6483 | 64.83% |
| P-glycoprotein inhibitior | - | 0.6632 | 66.32% |
| P-glycoprotein substrate | - | 0.8776 | 87.76% |
| CYP3A4 substrate | + | 0.5663 | 56.63% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.9096 | 90.96% |
| CYP2C9 inhibition | - | 0.7758 | 77.58% |
| CYP2C19 inhibition | - | 0.7314 | 73.14% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.7805 | 78.05% |
| CYP2C8 inhibition | - | 0.7600 | 76.00% |
| CYP inhibitory promiscuity | - | 0.7698 | 76.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Warning | 0.4685 | 46.85% |
| Eye corrosion | - | 0.8687 | 86.87% |
| Eye irritation | - | 0.7224 | 72.24% |
| Skin irritation | + | 0.6382 | 63.82% |
| Skin corrosion | - | 0.9746 | 97.46% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9315 | 93.15% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5260 | 52.60% |
| skin sensitisation | + | 0.8923 | 89.23% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5919 | 59.19% |
| Acute Oral Toxicity (c) | III | 0.7276 | 72.76% |
| Estrogen receptor binding | - | 0.7043 | 70.43% |
| Androgen receptor binding | - | 0.5113 | 51.13% |
| Thyroid receptor binding | - | 0.5146 | 51.46% |
| Glucocorticoid receptor binding | - | 0.4711 | 47.11% |
| Aromatase binding | + | 0.5184 | 51.84% |
| PPAR gamma | + | 0.6311 | 63.11% |
| Honey bee toxicity | - | 0.9264 | 92.64% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.40% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.23% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.25% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.89% | 97.09% |
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 | 14846140 |
| LOTUS | LTS0197588 |
| wikiData | Q105292158 |