2-Hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | cb4b00c1-6a5c-49a9-ab50-6c85a468d044 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | CC1(CCC(=O)C2(C1CC(C34C2CCC(C3)C(=C)C4=O)O)C)C(=O)O |
| SMILES (Isomeric) | CC1(CCC(=O)C2(C1CC(C34C2CCC(C3)C(=C)C4=O)O)C)C(=O)O |
| InChI | InChI=1S/C20H26O5/c1-10-11-4-5-12-19(3)13(8-15(22)20(12,9-11)16(10)23)18(2,17(24)25)7-6-14(19)21/h11-13,15,22H,1,4-9H2,2-3H3,(H,24,25) |
| InChI Key | CLGOGJHVMHIUDO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ee6cd0e0-83bd-11ee-a2b5-addcd724fa6c.jpg "2D Structure of 2-Hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.6603 | 66.03% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7675 | 76.75% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | - | 0.2383 | 23.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5669 | 56.69% |
| BSEP inhibitior | - | 0.7302 | 73.02% |
| P-glycoprotein inhibitior | - | 0.7919 | 79.19% |
| P-glycoprotein substrate | - | 0.7408 | 74.08% |
| CYP3A4 substrate | + | 0.6417 | 64.17% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.8514 | 85.14% |
| CYP2C9 inhibition | - | 0.8856 | 88.56% |
| CYP2C19 inhibition | - | 0.9265 | 92.65% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | - | 0.8418 | 84.18% |
| CYP2C8 inhibition | - | 0.6764 | 67.64% |
| CYP inhibitory promiscuity | - | 0.9696 | 96.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5760 | 57.60% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8041 | 80.41% |
| Skin irritation | + | 0.6422 | 64.22% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.7991 | 79.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6144 | 61.44% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5441 | 54.41% |
| skin sensitisation | - | 0.7350 | 73.50% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5901 | 59.01% |
| Acute Oral Toxicity (c) | I | 0.4927 | 49.27% |
| Estrogen receptor binding | + | 0.7357 | 73.57% |
| Androgen receptor binding | + | 0.5612 | 56.12% |
| Thyroid receptor binding | + | 0.5867 | 58.67% |
| Glucocorticoid receptor binding | + | 0.7914 | 79.14% |
| Aromatase binding | + | 0.5816 | 58.16% |
| PPAR gamma | + | 0.5682 | 56.82% |
| Honey bee toxicity | - | 0.9197 | 91.97% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.79% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.03% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.76% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.70% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.96% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.99% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.80% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.59% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.31% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.60% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.27% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.25% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.99% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.69% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.22% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.09% | 94.75% |
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 | 75633011 |
| LOTUS | LTS0177698 |
| wikiData | Q103817838 |