5a,10b-Dimethyl-3-(1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl)-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluorene-6,9-diol
| Internal ID | 8bb03ff3-8354-45a1-8741-f75c3b961bfb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 5a,10b-dimethyl-3-(1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl)-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluorene-6,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H54O3/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(39-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(37)9-10-26(38)30(22)33/h9-10,23-24,27-29,37-38H,8,11-21H2,1-7H3 |
| InChI Key | VCNJMPOFIIFUFK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H54O3 |
| Molecular Weight | 534.80 g/mol |
| Exact Mass | 534.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 8.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5a,10b-Dimethyl-3-(1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl)-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluorene-6,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/f12f8fe0-82ae-11ee-92f9-0fd8fc9f690b.jpg "2D Structure of 5a,10b-Dimethyl-3-(1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl)-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluorene-6,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | - | 0.6767 | 67.67% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8084 | 80.84% |
| OATP2B1 inhibitior | - | 0.5706 | 57.06% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8915 | 89.15% |
| P-glycoprotein inhibitior | + | 0.6597 | 65.97% |
| P-glycoprotein substrate | - | 0.7171 | 71.71% |
| CYP3A4 substrate | + | 0.6883 | 68.83% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | + | 0.4125 | 41.25% |
| CYP3A4 inhibition | - | 0.7569 | 75.69% |
| CYP2C9 inhibition | - | 0.7671 | 76.71% |
| CYP2C19 inhibition | - | 0.7396 | 73.96% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | + | 0.5448 | 54.48% |
| CYP2C8 inhibition | + | 0.7457 | 74.57% |
| CYP inhibitory promiscuity | - | 0.6032 | 60.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5762 | 57.62% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9178 | 91.78% |
| Skin irritation | - | 0.7045 | 70.45% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7799 | 77.99% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8534 | 85.34% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7729 | 77.29% |
| Acute Oral Toxicity (c) | III | 0.5757 | 57.57% |
| Estrogen receptor binding | + | 0.7549 | 75.49% |
| Androgen receptor binding | + | 0.7587 | 75.87% |
| Thyroid receptor binding | + | 0.6223 | 62.23% |
| Glucocorticoid receptor binding | + | 0.8155 | 81.55% |
| Aromatase binding | + | 0.7971 | 79.71% |
| PPAR gamma | + | 0.7286 | 72.86% |
| Honey bee toxicity | - | 0.8348 | 83.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 98.95% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.80% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.26% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.12% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.61% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.81% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.10% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.69% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.53% | 92.94% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.50% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.35% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.26% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.40% | 91.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.37% | 82.69% |
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 | 73826224 |
| LOTUS | LTS0123715 |
| wikiData | Q105283827 |