5-Hydroxy-4,8-dimethyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
| Internal ID | dbdf4ac0-05e3-4489-9c64-80a3e13c75f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins > C20-gibberellin 6-carboxylic acids |
| IUPAC Name | 5-hydroxy-4,8-dimethyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O6/c1-9-7-20-8-10(9)11(21)6-12(20)18(2)5-4-13(22)19(3,17(25)26)15(18)14(20)16(23)24/h10,12-15,22H,1,4-8H2,2-3H3,(H,23,24)(H,25,26) |
| InChI Key | XHTGFCMYAVKICC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-4,8-dimethyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a91cf5e0-864a-11ee-97e9-d1c85d3122d9.jpg "2D Structure of 5-Hydroxy-4,8-dimethyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.5795 | 57.95% |
| Blood Brain Barrier | + | 0.6027 | 60.27% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7021 | 70.21% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8727 | 87.27% |
| OATP1B3 inhibitior | - | 0.2325 | 23.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6006 | 60.06% |
| BSEP inhibitior | - | 0.9229 | 92.29% |
| P-glycoprotein inhibitior | - | 0.8285 | 82.85% |
| P-glycoprotein substrate | - | 0.7688 | 76.88% |
| CYP3A4 substrate | + | 0.6502 | 65.02% |
| CYP2C9 substrate | - | 0.8299 | 82.99% |
| CYP2D6 substrate | - | 0.8471 | 84.71% |
| CYP3A4 inhibition | - | 0.8667 | 86.67% |
| CYP2C9 inhibition | - | 0.8498 | 84.98% |
| CYP2C19 inhibition | - | 0.9223 | 92.23% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.8619 | 86.19% |
| CYP2C8 inhibition | - | 0.7317 | 73.17% |
| CYP inhibitory promiscuity | - | 0.9581 | 95.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6197 | 61.97% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8478 | 84.78% |
| Skin irritation | + | 0.6033 | 60.33% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5732 | 57.32% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6257 | 62.57% |
| skin sensitisation | - | 0.7555 | 75.55% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.7035 | 70.35% |
| Acute Oral Toxicity (c) | I | 0.5149 | 51.49% |
| Estrogen receptor binding | + | 0.7492 | 74.92% |
| Androgen receptor binding | + | 0.6579 | 65.79% |
| Thyroid receptor binding | + | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | + | 0.6459 | 64.59% |
| Aromatase binding | + | 0.5597 | 55.97% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8933 | 89.33% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.22% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.80% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.11% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.67% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.73% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.87% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.78% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.74% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.77% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.62% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162928035 |
| LOTUS | LTS0083868 |
| wikiData | Q105328283 |