13-Hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8-dione
| Internal ID | 8ede465e-901e-4c14-bb94-6997222764b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | 13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-17(10-21)15(24)3-4-18(2)16(17)14(23)8-12-7-13-9-19(12,18)5-6-20(13,25)11-22/h12-13,16,21-22,25H,3-11H2,1-2H3 |
| InChI Key | PHUJFVLOMOUZRH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 13-Hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/13-hydroxy-613-bishydroxymethyl-26-dimethyltetracyclo10310110027hexadecane-58-dione.jpg "2D Structure of 13-Hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9477 | 94.77% |
| Caco-2 | + | 0.7585 | 75.85% |
| Blood Brain Barrier | + | 0.6284 | 62.84% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7706 | 77.06% |
| OATP2B1 inhibitior | - | 0.8655 | 86.55% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7956 | 79.56% |
| BSEP inhibitior | - | 0.6015 | 60.15% |
| P-glycoprotein inhibitior | - | 0.8863 | 88.63% |
| P-glycoprotein substrate | - | 0.6316 | 63.16% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 0.6403 | 64.03% |
| CYP2D6 substrate | - | 0.8195 | 81.95% |
| CYP3A4 inhibition | - | 0.8073 | 80.73% |
| CYP2C9 inhibition | - | 0.8343 | 83.43% |
| CYP2C19 inhibition | - | 0.8210 | 82.10% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.8136 | 81.36% |
| CYP2C8 inhibition | - | 0.7196 | 71.96% |
| CYP inhibitory promiscuity | - | 0.9847 | 98.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9635 | 96.35% |
| Skin irritation | - | 0.6250 | 62.50% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5925 | 59.25% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6053 | 60.53% |
| skin sensitisation | - | 0.9272 | 92.72% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5111 | 51.11% |
| Acute Oral Toxicity (c) | III | 0.5719 | 57.19% |
| Estrogen receptor binding | + | 0.8404 | 84.04% |
| Androgen receptor binding | + | 0.6562 | 65.62% |
| Thyroid receptor binding | + | 0.6685 | 66.85% |
| Glucocorticoid receptor binding | + | 0.8092 | 80.92% |
| Aromatase binding | + | 0.7900 | 79.00% |
| PPAR gamma | - | 0.6567 | 65.67% |
| Honey bee toxicity | - | 0.8900 | 89.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9413 | 94.13% |
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 | 97.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.60% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.74% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.34% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.13% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.84% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.54% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.98% | 98.95% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.85% | 92.98% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.40% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.33% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.99% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.91% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.72% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.81% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162831308 |
| LOTUS | LTS0068211 |
| wikiData | Q104194779 |