2,3,11-Trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | f07d8df7-7781-457d-8b69-5238321c3dcf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 2,3,11-trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-10-8-20-9-11(10)7-12(21)14(20)18(2)5-4-6-19(3,17(24)25)15(18)13(22)16(20)23/h11-16,21-23H,1,4-9H2,2-3H3,(H,24,25) |
| InChI Key | BBZODBNBVPIBLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,3,11-Trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/976db130-873a-11ee-ad25-b3131d904379.jpg "2D Structure of 2,3,11-Trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.6124 | 61.24% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7668 | 76.68% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8294 | 82.94% |
| OATP1B3 inhibitior | + | 0.8611 | 86.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6641 | 66.41% |
| BSEP inhibitior | - | 0.7865 | 78.65% |
| P-glycoprotein inhibitior | - | 0.8722 | 87.22% |
| P-glycoprotein substrate | - | 0.6778 | 67.78% |
| CYP3A4 substrate | + | 0.6294 | 62.94% |
| CYP2C9 substrate | - | 0.6419 | 64.19% |
| CYP2D6 substrate | - | 0.8453 | 84.53% |
| CYP3A4 inhibition | - | 0.8503 | 85.03% |
| CYP2C9 inhibition | - | 0.8768 | 87.68% |
| CYP2C19 inhibition | - | 0.8289 | 82.89% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.8190 | 81.90% |
| CYP2C8 inhibition | - | 0.7820 | 78.20% |
| CYP inhibitory promiscuity | - | 0.9691 | 96.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6219 | 62.19% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | + | 0.6260 | 62.60% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4595 | 45.95% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5927 | 59.27% |
| skin sensitisation | - | 0.7115 | 71.15% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6380 | 63.80% |
| Acute Oral Toxicity (c) | III | 0.4257 | 42.57% |
| Estrogen receptor binding | + | 0.5982 | 59.82% |
| Androgen receptor binding | + | 0.6319 | 63.19% |
| Thyroid receptor binding | + | 0.5830 | 58.30% |
| Glucocorticoid receptor binding | + | 0.7527 | 75.27% |
| Aromatase binding | + | 0.6760 | 67.60% |
| PPAR gamma | - | 0.6804 | 68.04% |
| Honey bee toxicity | - | 0.8763 | 87.63% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.61% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.08% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.36% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.52% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.15% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.17% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.40% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.85% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.53% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.97% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.73% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.21% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162849896 |
| LOTUS | LTS0190262 |
| wikiData | Q104923171 |