[(1S,4aR,6S,6aS,7R,11aS,11bS)-6-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
| Internal ID | ab0df293-8e4c-4c96-a673-f70263d0056d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aR,6S,6aS,7R,11aS,11bS)-6-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O7/c1-13(25)30-18-12-24(28)21(3,4)9-7-19(31-14(2)26)22(24,5)16-11-17-15(8-10-29-17)23(6,27)20(16)18/h8,10,16,18-20,27-28H,7,9,11-12H2,1-6H3/t16-,18-,19-,20-,22-,23-,24+/m0/s1 |
| InChI Key | ZUOSXOQNJTXIGG-XWVCWXBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O7 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,4aR,6S,6aS,7R,11aS,11bS)-6-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/caesalpinin-l.jpg "2D Structure of [(1S,4aR,6S,6aS,7R,11aS,11bS)-6-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.5436 | 54.36% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8240 | 82.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9070 | 90.70% |
| OATP1B3 inhibitior | + | 0.8099 | 80.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | - | 0.5412 | 54.12% |
| P-glycoprotein inhibitior | + | 0.6248 | 62.48% |
| P-glycoprotein substrate | - | 0.6939 | 69.39% |
| CYP3A4 substrate | + | 0.6951 | 69.51% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8292 | 82.92% |
| CYP3A4 inhibition | - | 0.5760 | 57.60% |
| CYP2C9 inhibition | - | 0.7085 | 70.85% |
| CYP2C19 inhibition | - | 0.8190 | 81.90% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | - | 0.5395 | 53.95% |
| CYP2C8 inhibition | + | 0.4873 | 48.73% |
| CYP inhibitory promiscuity | - | 0.9291 | 92.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6086 | 60.86% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.6151 | 61.51% |
| Skin corrosion | - | 0.9178 | 91.78% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4388 | 43.88% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8885 | 88.85% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5100 | 51.00% |
| Acute Oral Toxicity (c) | I | 0.4238 | 42.38% |
| Estrogen receptor binding | + | 0.8207 | 82.07% |
| Androgen receptor binding | + | 0.6542 | 65.42% |
| Thyroid receptor binding | + | 0.6420 | 64.20% |
| Glucocorticoid receptor binding | + | 0.7177 | 71.77% |
| Aromatase binding | + | 0.7708 | 77.08% |
| PPAR gamma | + | 0.5420 | 54.20% |
| Honey bee toxicity | - | 0.7928 | 79.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5095 | 50.95% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 98.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.36% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.40% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.72% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.33% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.91% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.19% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.55% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.25% | 94.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.55% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.25% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.21% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.19% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.49% | 90.00% |
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 | 11561120 |
| NPASS | NPC103690 |
| LOTUS | LTS0036795 |
| wikiData | Q105383952 |