[(4aR,5S,6R,6aR,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-6,6a,11,11a-tetrahydro-5H-naphtho[2,1-f][1]benzofuran-6-yl] acetate
| Internal ID | aebc7747-0044-4b8e-8b08-4108fa73d066 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(4aR,5S,6R,6aR,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-6,6a,11,11a-tetrahydro-5H-naphtho[2,1-f][1]benzofuran-6-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CC3=C(C2=C)C=CO3)C4(C(=O)C=CC(C4(C1OC(=O)C)O)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C(C2=C)C=CO3)[C@]4(C(=O)C=CC([C@@]4([C@H]1OC(=O)C)O)(C)C)C |
| InChI | InChI=1S/C24H28O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(30-13(2)25)21(31-14(3)26)24(28)22(4,5)9-7-18(27)23(16,24)6/h7-10,16,19-21,28H,1,11H2,2-6H3/t16-,19-,20+,21-,23-,24+/m0/s1 |
| InChI Key | NGBVPZHTINWZFH-WZMHDAGDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O7 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(4aR,5S,6R,6aR,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-6,6a,11,11a-tetrahydro-5H-naphtho[2,1-f][1]benzofuran-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4278bc60-8157-11ee-a721-877a58870e5c.jpg "2D Structure of [(4aR,5S,6R,6aR,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-6,6a,11,11a-tetrahydro-5H-naphtho[2,1-f][1]benzofuran-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.5795 | 57.95% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7367 | 73.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.8044 | 80.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6583 | 65.83% |
| P-glycoprotein inhibitior | + | 0.6058 | 60.58% |
| P-glycoprotein substrate | - | 0.6966 | 69.66% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8889 | 88.89% |
| CYP3A4 inhibition | - | 0.6935 | 69.35% |
| CYP2C9 inhibition | - | 0.6194 | 61.94% |
| CYP2C19 inhibition | - | 0.5388 | 53.88% |
| CYP2D6 inhibition | - | 0.8442 | 84.42% |
| CYP1A2 inhibition | + | 0.5103 | 51.03% |
| CYP2C8 inhibition | - | 0.5989 | 59.89% |
| CYP inhibitory promiscuity | + | 0.5377 | 53.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4887 | 48.87% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9162 | 91.62% |
| Skin irritation | - | 0.6766 | 67.66% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3608 | 36.08% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6329 | 63.29% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7059 | 70.59% |
| Acute Oral Toxicity (c) | III | 0.4562 | 45.62% |
| Estrogen receptor binding | + | 0.6959 | 69.59% |
| Androgen receptor binding | + | 0.6962 | 69.62% |
| Thyroid receptor binding | + | 0.6126 | 61.26% |
| Glucocorticoid receptor binding | + | 0.5875 | 58.75% |
| Aromatase binding | + | 0.5557 | 55.57% |
| PPAR gamma | + | 0.6814 | 68.14% |
| Honey bee toxicity | - | 0.7723 | 77.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.22% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.98% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.74% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.58% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.46% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.02% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.95% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.21% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.09% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.27% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.01% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.68% | 98.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.15% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11654824 |
| LOTUS | LTS0186599 |
| wikiData | Q105178828 |