13-Hydroxy-13-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid
| Internal ID | 23a61313-4db3-4280-9101-04a22af012ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | 13-hydroxy-13-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-17(16(22)23)6-3-7-18(2)15(17)5-4-13-10-14-11-19(13,18)8-9-20(14,24)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23) |
| InChI Key | TUXGKIQTTZXVJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 13-Hydroxy-13-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/13-hydroxy-13-hydroxymethyl-26-dimethyltetracyclo10310110027hexadecane-6-carboxylic-acid.jpg "2D Structure of 13-Hydroxy-13-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9693 | 96.93% |
| Caco-2 | + | 0.7491 | 74.91% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7543 | 75.43% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8316 | 83.16% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7890 | 78.90% |
| BSEP inhibitior | - | 0.5562 | 55.62% |
| P-glycoprotein inhibitior | - | 0.8742 | 87.42% |
| P-glycoprotein substrate | - | 0.7074 | 70.74% |
| CYP3A4 substrate | + | 0.6615 | 66.15% |
| CYP2C9 substrate | + | 0.5725 | 57.25% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.8894 | 88.94% |
| CYP2C9 inhibition | - | 0.8295 | 82.95% |
| CYP2C19 inhibition | - | 0.8806 | 88.06% |
| CYP2D6 inhibition | - | 0.9556 | 95.56% |
| CYP1A2 inhibition | - | 0.7799 | 77.99% |
| CYP2C8 inhibition | - | 0.6419 | 64.19% |
| CYP inhibitory promiscuity | - | 0.9750 | 97.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7530 | 75.30% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9569 | 95.69% |
| Skin irritation | - | 0.6351 | 63.51% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6340 | 63.40% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5553 | 55.53% |
| skin sensitisation | - | 0.8869 | 88.69% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8535 | 85.35% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6156 | 61.56% |
| Acute Oral Toxicity (c) | III | 0.6557 | 65.57% |
| Estrogen receptor binding | + | 0.8705 | 87.05% |
| Androgen receptor binding | + | 0.5312 | 53.12% |
| Thyroid receptor binding | + | 0.6428 | 64.28% |
| Glucocorticoid receptor binding | + | 0.7745 | 77.45% |
| Aromatase binding | + | 0.8017 | 80.17% |
| PPAR gamma | - | 0.5708 | 57.08% |
| Honey bee toxicity | - | 0.9234 | 92.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9420 | 94.20% |
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 | 96.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.72% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.25% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.95% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.14% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.73% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.66% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.35% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.95% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.33% | 82.69% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.83% | 97.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.63% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.57% | 90.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.34% | 100.00% |
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 | 162916841 |
| LOTUS | LTS0045762 |
| wikiData | Q104197851 |