(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
| Internal ID | acf1e27b-104c-4936-a505-b9d4ed15f22b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins > C20-gibberellin 6-carboxylic acids |
| IUPAC Name | (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
| SMILES (Canonical) | CC1(CCCC2(C1C(C34C2CC(=O)C(C3)C(=C)C4)C(=O)O)C=O)C(=O)O |
| SMILES (Isomeric) | C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC(=O)[C@H](C3)C(=C)C4)C(=O)O)C=O)C(=O)O |
| InChI | InChI=1S/C20H24O6/c1-10-7-20-8-11(10)12(22)6-13(20)19(9-21)5-3-4-18(2,17(25)26)15(19)14(20)16(23)24/h9,11,13-15H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,13+,14-,15-,18-,19-,20+/m1/s1 |
| InChI Key | SEDBAGHKXIEGAI-FAERMCNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2d469460-81c4-11ee-9f71-5d761eafc271.jpg "2D Structure of (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | - | 0.5682 | 56.82% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8072 | 80.72% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8240 | 82.40% |
| OATP1B3 inhibitior | + | 0.7982 | 79.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5248 | 52.48% |
| BSEP inhibitior | - | 0.8812 | 88.12% |
| P-glycoprotein inhibitior | - | 0.8905 | 89.05% |
| P-glycoprotein substrate | - | 0.7004 | 70.04% |
| CYP3A4 substrate | + | 0.6167 | 61.67% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.8926 | 89.26% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.9242 | 92.42% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.7019 | 70.19% |
| CYP2C8 inhibition | - | 0.6134 | 61.34% |
| CYP inhibitory promiscuity | - | 0.9618 | 96.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5817 | 58.17% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8533 | 85.33% |
| Skin irritation | + | 0.5059 | 50.59% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5988 | 59.88% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.6690 | 66.90% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8649 | 86.49% |
| Acute Oral Toxicity (c) | III | 0.6089 | 60.89% |
| Estrogen receptor binding | + | 0.7761 | 77.61% |
| Androgen receptor binding | + | 0.6898 | 68.98% |
| Thyroid receptor binding | + | 0.5440 | 54.40% |
| Glucocorticoid receptor binding | + | 0.6428 | 64.28% |
| Aromatase binding | + | 0.5458 | 54.58% |
| PPAR gamma | - | 0.5725 | 57.25% |
| Honey bee toxicity | - | 0.8801 | 88.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.51% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.49% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.55% | 91.19% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.29% | 97.05% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.06% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.97% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.78% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.70% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.42% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.37% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.02% | 89.00% |
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 | 163092447 |
| LOTUS | LTS0012262 |
| wikiData | Q105251026 |