(1R,4R,5R,6R,9R,10S,13S,14S)-6,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | 50f76a5f-f70e-44f7-ace9-8945d8002675 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,4R,5R,6R,9R,10S,13S,14S)-6,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | CC12CCC(C(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@@](C4)(CO)O)(C)C(=O)O)O |
| InChI | InChI=1S/C20H32O5/c1-17-7-6-15(22)18(2,16(23)24)13(17)5-8-19-9-12(3-4-14(17)19)20(25,10-19)11-21/h12-15,21-22,25H,3-11H2,1-2H3,(H,23,24)/t12-,13+,14+,15+,17-,18+,19+,20+/m0/s1 |
| InChI Key | GBVSUOGDPKMXFY-MVKFTRDFSA-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) | 98.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,4R,5R,6R,9R,10S,13S,14S)-6,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/178d2f20-8153-11ee-8a9c-370a8aab95d3.jpg "2D Structure of (1R,4R,5R,6R,9R,10S,13S,14S)-6,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9037 | 90.37% |
| Caco-2 | + | 0.5390 | 53.90% |
| Blood Brain Barrier | + | 0.5072 | 50.72% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7161 | 71.61% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9382 | 93.82% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8457 | 84.57% |
| BSEP inhibitior | - | 0.6236 | 62.36% |
| P-glycoprotein inhibitior | - | 0.8553 | 85.53% |
| P-glycoprotein substrate | - | 0.7133 | 71.33% |
| CYP3A4 substrate | + | 0.6605 | 66.05% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.8561 | 85.61% |
| CYP3A4 inhibition | - | 0.9178 | 91.78% |
| CYP2C9 inhibition | - | 0.8208 | 82.08% |
| CYP2C19 inhibition | - | 0.8498 | 84.98% |
| CYP2D6 inhibition | - | 0.9595 | 95.95% |
| CYP1A2 inhibition | - | 0.8077 | 80.77% |
| CYP2C8 inhibition | - | 0.7965 | 79.65% |
| CYP inhibitory promiscuity | - | 0.9772 | 97.72% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7537 | 75.37% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.5504 | 55.04% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6026 | 60.26% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7263 | 72.63% |
| skin sensitisation | - | 0.9118 | 91.18% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7282 | 72.82% |
| Acute Oral Toxicity (c) | III | 0.6156 | 61.56% |
| Estrogen receptor binding | + | 0.8951 | 89.51% |
| Androgen receptor binding | + | 0.5600 | 56.00% |
| Thyroid receptor binding | + | 0.6983 | 69.83% |
| Glucocorticoid receptor binding | + | 0.7964 | 79.64% |
| Aromatase binding | + | 0.7514 | 75.14% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9521 | 95.21% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.70% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 90.39% | 87.16% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.17% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.37% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.19% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.71% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.54% | 91.19% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.53% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.65% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.60% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.57% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.30% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.59% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.21% | 92.62% |
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 | 163021223 |
| LOTUS | LTS0144365 |
| wikiData | Q105006110 |