6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-10-ene-5,9,13-triol
| Internal ID | 08203980-abfe-49d6-9cb4-dac742711e04 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-10-ene-5,9,13-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O5/c1-17(10-21)15-8-14(23)13-7-12-9-19(13,5-6-20(12,25)11-22)18(15,2)4-3-16(17)24/h7,12,14-16,21-25H,3-6,8-11H2,1-2H3 |
| InChI Key | BAOAFTJGHZETGJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O5 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-10-ene-5,9,13-triol](https://plantaedb.com/storage/docs/compounds/2023/11/613-bishydroxymethyl-26-dimethyltetracyclo10310110027hexadec-10-ene-5913-triol.jpg "2D Structure of 6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-10-ene-5,9,13-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9489 | 94.89% |
| Caco-2 | - | 0.5192 | 51.92% |
| Blood Brain Barrier | + | 0.6287 | 62.87% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5790 | 57.90% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6917 | 69.17% |
| BSEP inhibitior | - | 0.5677 | 56.77% |
| P-glycoprotein inhibitior | - | 0.9363 | 93.63% |
| P-glycoprotein substrate | - | 0.6196 | 61.96% |
| CYP3A4 substrate | + | 0.6459 | 64.59% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.7820 | 78.20% |
| CYP3A4 inhibition | - | 0.9616 | 96.16% |
| CYP2C9 inhibition | - | 0.8556 | 85.56% |
| CYP2C19 inhibition | - | 0.8154 | 81.54% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.8885 | 88.85% |
| CYP2C8 inhibition | - | 0.6792 | 67.92% |
| CYP inhibitory promiscuity | - | 0.9376 | 93.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6995 | 69.95% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9580 | 95.80% |
| Skin irritation | - | 0.5919 | 59.19% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.7970 | 79.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6472 | 64.72% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5874 | 58.74% |
| skin sensitisation | - | 0.8925 | 89.25% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7053 | 70.53% |
| Acute Oral Toxicity (c) | III | 0.6329 | 63.29% |
| Estrogen receptor binding | + | 0.7221 | 72.21% |
| Androgen receptor binding | + | 0.6463 | 64.63% |
| Thyroid receptor binding | + | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | + | 0.8091 | 80.91% |
| Aromatase binding | + | 0.7629 | 76.29% |
| PPAR gamma | - | 0.6329 | 63.29% |
| Honey bee toxicity | - | 0.8490 | 84.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9572 | 95.72% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.52% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.25% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.38% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.10% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.44% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.28% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.44% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.36% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.42% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.72% | 96.95% |
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 | 162814149 |
| LOTUS | LTS0062462 |
| wikiData | Q103816605 |