10,12,13,14-Tetrahydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-11-one
| Internal ID | fe7e5777-7a4b-4dd6-bd3b-45418651fde2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 10,12,13,14-tetrahydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O6/c1-15(2)6-4-7-16(3)12(15)5-8-17-9-18(24,11-21)19(25,10-17)13(22)14(23)20(16,17)26/h12-13,21-22,24-26H,4-11H2,1-3H3 |
| InChI Key | BFCXAQDHYUIGMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O6 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10,12,13,14-Tetrahydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/48d71060-85e6-11ee-86b3-c997fdbfe9c1.jpg "2D Structure of 10,12,13,14-Tetrahydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9576 | 95.76% |
| Caco-2 | + | 0.5050 | 50.50% |
| Blood Brain Barrier | + | 0.5635 | 56.35% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7061 | 70.61% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8214 | 82.14% |
| BSEP inhibitior | - | 0.6566 | 65.66% |
| P-glycoprotein inhibitior | - | 0.8795 | 87.95% |
| P-glycoprotein substrate | - | 0.8179 | 81.79% |
| CYP3A4 substrate | + | 0.6363 | 63.63% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8088 | 80.88% |
| CYP3A4 inhibition | - | 0.8757 | 87.57% |
| CYP2C9 inhibition | - | 0.6938 | 69.38% |
| CYP2C19 inhibition | - | 0.8440 | 84.40% |
| CYP2D6 inhibition | - | 0.9612 | 96.12% |
| CYP1A2 inhibition | - | 0.7768 | 77.68% |
| CYP2C8 inhibition | - | 0.8081 | 80.81% |
| CYP inhibitory promiscuity | - | 0.9642 | 96.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7539 | 75.39% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9260 | 92.60% |
| Skin irritation | - | 0.5673 | 56.73% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6529 | 65.29% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5183 | 51.83% |
| skin sensitisation | - | 0.8671 | 86.71% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6490 | 64.90% |
| Acute Oral Toxicity (c) | III | 0.6473 | 64.73% |
| Estrogen receptor binding | + | 0.8257 | 82.57% |
| Androgen receptor binding | + | 0.7599 | 75.99% |
| Thyroid receptor binding | + | 0.6328 | 63.28% |
| Glucocorticoid receptor binding | + | 0.7306 | 73.06% |
| Aromatase binding | + | 0.7347 | 73.47% |
| PPAR gamma | - | 0.7740 | 77.40% |
| Honey bee toxicity | - | 0.9093 | 90.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9383 | 93.83% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.59% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.07% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.81% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.85% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.04% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.37% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.09% | 95.93% |
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 | 13858280 |
| LOTUS | LTS0069895 |
| wikiData | Q103816700 |