[6,9-Dihydroxy-1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate
| Internal ID | ac5fe5b5-3424-42e1-bf34-24886eda4f1c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [6,9-dihydroxy-1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O5/c1-17(15-28)20-9-10-26(2)11-12-27(3)21(24(20)26)14-22(29)19(13-23(27)30)16-32-25(31)18-7-5-4-6-8-18/h4-8,13,17,21-23,28-30H,9-12,14-16H2,1-3H3 |
| InChI Key | QZEMMWXYJUKIBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O5 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [6,9-Dihydroxy-1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1a17ee50-857d-11ee-ad68-45d7bf8b57b1.jpg "2D Structure of [6,9-Dihydroxy-1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.7308 | 73.08% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7863 | 78.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8775 | 87.75% |
| OATP1B3 inhibitior | + | 0.8570 | 85.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6869 | 68.69% |
| BSEP inhibitior | + | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | + | 0.6129 | 61.29% |
| P-glycoprotein substrate | - | 0.6151 | 61.51% |
| CYP3A4 substrate | + | 0.6484 | 64.84% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8222 | 82.22% |
| CYP3A4 inhibition | - | 0.7788 | 77.88% |
| CYP2C9 inhibition | - | 0.7614 | 76.14% |
| CYP2C19 inhibition | - | 0.7446 | 74.46% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.7340 | 73.40% |
| CYP2C8 inhibition | + | 0.5318 | 53.18% |
| CYP inhibitory promiscuity | - | 0.8374 | 83.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6400 | 64.00% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.5411 | 54.11% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | - | 0.7491 | 74.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6817 | 68.17% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6196 | 61.96% |
| skin sensitisation | - | 0.9049 | 90.49% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8160 | 81.60% |
| Acute Oral Toxicity (c) | III | 0.5254 | 52.54% |
| Estrogen receptor binding | + | 0.8582 | 85.82% |
| Androgen receptor binding | + | 0.7177 | 71.77% |
| Thyroid receptor binding | + | 0.6108 | 61.08% |
| Glucocorticoid receptor binding | + | 0.7797 | 77.97% |
| Aromatase binding | + | 0.7138 | 71.38% |
| PPAR gamma | + | 0.5591 | 55.91% |
| Honey bee toxicity | - | 0.7817 | 78.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.55% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.31% | 90.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.19% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.64% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.07% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.86% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.29% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.09% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.74% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.79% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.79% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.53% | 94.08% |
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 | 76394479 |
| LOTUS | LTS0034320 |
| wikiData | Q104196377 |