8-Formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
| Internal ID | ef26791e-7d37-4143-a385-c29ff7e0036c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins > C20-gibberellin 6-carboxylic acids |
| IUPAC Name | 8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26) |
| InChI Key | JZBLVVPDEDCVQA-UHFFFAOYSA-N |
| Popularity | 3 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 | 1.70 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 8-Formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0bd25440-866c-11ee-bdc4-2ff8f682cb42.jpg "2D Structure of 8-Formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9700 | 97.00% |
| Caco-2 | - | 0.5793 | 57.93% |
| Blood Brain Barrier | - | 0.5223 | 52.23% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7246 | 72.46% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8922 | 89.22% |
| OATP1B3 inhibitior | + | 0.8519 | 85.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6875 | 68.75% |
| BSEP inhibitior | - | 0.9208 | 92.08% |
| P-glycoprotein inhibitior | - | 0.8905 | 89.05% |
| P-glycoprotein substrate | - | 0.6716 | 67.16% |
| CYP3A4 substrate | + | 0.6232 | 62.32% |
| CYP2C9 substrate | - | 0.6419 | 64.19% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.9239 | 92.39% |
| CYP2C9 inhibition | - | 0.8839 | 88.39% |
| CYP2C19 inhibition | - | 0.9022 | 90.22% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.8422 | 84.22% |
| CYP2C8 inhibition | + | 0.4727 | 47.27% |
| CYP inhibitory promiscuity | - | 0.9642 | 96.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6011 | 60.11% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8855 | 88.55% |
| Skin irritation | + | 0.5372 | 53.72% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6101 | 61.01% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5665 | 56.65% |
| skin sensitisation | - | 0.7488 | 74.88% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.7423 | 74.23% |
| Acute Oral Toxicity (c) | I | 0.2843 | 28.43% |
| Estrogen receptor binding | + | 0.7953 | 79.53% |
| Androgen receptor binding | + | 0.6020 | 60.20% |
| Thyroid receptor binding | + | 0.5935 | 59.35% |
| Glucocorticoid receptor binding | + | 0.6857 | 68.57% |
| Aromatase binding | + | 0.5445 | 54.45% |
| PPAR gamma | - | 0.6239 | 62.39% |
| Honey bee toxicity | - | 0.9329 | 93.29% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 92.23% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.79% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.54% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.60% | 96.38% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 86.89% | 82.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.11% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.94% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.71% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.00% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.48% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.80% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.32% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.91% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.04% | 97.09% |
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 | 14605565 |
| LOTUS | LTS0152503 |
| wikiData | Q105137335 |