(1R,2R,4R,8S,9R,10S,13S,14S,16S)-2,8,16-trihydroxy-9,14-bis(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
| Internal ID | 548595d8-70a0-46b7-828c-65622b04d989 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2R,4R,8S,9R,10S,13S,14S,16S)-2,8,16-trihydroxy-9,14-bis(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| SMILES (Canonical) | CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(C4=O)CO)O)CO)O)C |
| SMILES (Isomeric) | CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@@H]3O)[C@H](C4=O)CO)O)CO)O)C |
| InChI | InChI=1S/C20H32O6/c1-18(2)6-5-14(23)19(9-22)12-4-3-10-11(8-21)17(26)20(12,16(10)25)15(24)7-13(18)19/h10-16,21-25H,3-9H2,1-2H3/t10-,11+,12-,13+,14-,15+,16-,19-,20+/m0/s1 |
| InChI Key | HYXNSCPSOANLKF-YXXKEXQKSA-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 | 0.80 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4R,8S,9R,10S,13S,14S,16S)-2,8,16-trihydroxy-9,14-bis(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/f3072e50-85e1-11ee-a9ea-a3e846c60d01.jpg "2D Structure of (1R,2R,4R,8S,9R,10S,13S,14S,16S)-2,8,16-trihydroxy-9,14-bis(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9718 | 97.18% |
| Caco-2 | - | 0.7131 | 71.31% |
| Blood Brain Barrier | + | 0.5457 | 54.57% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6396 | 63.96% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9092 | 90.92% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7456 | 74.56% |
| BSEP inhibitior | - | 0.6831 | 68.31% |
| P-glycoprotein inhibitior | - | 0.8401 | 84.01% |
| P-glycoprotein substrate | - | 0.8049 | 80.49% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 0.8236 | 82.36% |
| CYP2D6 substrate | - | 0.7781 | 77.81% |
| CYP3A4 inhibition | - | 0.9153 | 91.53% |
| CYP2C9 inhibition | - | 0.7455 | 74.55% |
| CYP2C19 inhibition | - | 0.8328 | 83.28% |
| CYP2D6 inhibition | - | 0.9472 | 94.72% |
| CYP1A2 inhibition | - | 0.8449 | 84.49% |
| CYP2C8 inhibition | - | 0.8034 | 80.34% |
| CYP inhibitory promiscuity | - | 0.9383 | 93.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7142 | 71.42% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9366 | 93.66% |
| Skin irritation | - | 0.6787 | 67.87% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.7415 | 74.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7725 | 77.25% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5965 | 59.65% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6358 | 63.58% |
| Estrogen receptor binding | + | 0.8494 | 84.94% |
| Androgen receptor binding | + | 0.7355 | 73.55% |
| Thyroid receptor binding | + | 0.6546 | 65.46% |
| Glucocorticoid receptor binding | + | 0.7633 | 76.33% |
| Aromatase binding | + | 0.6544 | 65.44% |
| PPAR gamma | - | 0.6048 | 60.48% |
| Honey bee toxicity | - | 0.8131 | 81.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5414 | 54.14% |
| Fish aquatic toxicity | + | 0.9364 | 93.64% |
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 | 93.98% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.40% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.59% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.29% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.45% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.13% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.31% | 83.82% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.26% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.19% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.61% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.36% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.31% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.47% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.43% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.42% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.40% | 82.69% |
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 | 163039017 |
| LOTUS | LTS0250476 |
| wikiData | Q105035519 |