(1-Hydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5-yl) 3-phenylprop-2-enoate
| Internal ID | a0671619-b642-441d-b804-2681046ae5de |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1-hydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5-yl) 3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1(CCCC2(C1C(C=C3C2C(OC3)O)OC(=O)C=CC4=CC=CC=C4)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1C(C=C3C2C(OC3)O)OC(=O)C=CC4=CC=CC=C4)C)C |
| InChI | InChI=1S/C24H30O4/c1-23(2)12-7-13-24(3)20-17(15-27-22(20)26)14-18(21(23)24)28-19(25)11-10-16-8-5-4-6-9-16/h4-6,8-11,14,18,20-22,26H,7,12-13,15H2,1-3H3 |
| InChI Key | JVIVBUUWKBUORJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1-Hydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5-yl) 3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ebce87d0-85a8-11ee-875d-059dbeb8c35d.jpg "2D Structure of (1-Hydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5-yl) 3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.6081 | 60.81% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8105 | 81.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8391 | 83.91% |
| OATP1B3 inhibitior | + | 0.8096 | 80.96% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7572 | 75.72% |
| P-glycoprotein inhibitior | + | 0.6279 | 62.79% |
| P-glycoprotein substrate | - | 0.7555 | 75.55% |
| CYP3A4 substrate | + | 0.6486 | 64.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.5746 | 57.46% |
| CYP2C9 inhibition | + | 0.6866 | 68.66% |
| CYP2C19 inhibition | + | 0.5493 | 54.93% |
| CYP2D6 inhibition | - | 0.7683 | 76.83% |
| CYP1A2 inhibition | + | 0.6778 | 67.78% |
| CYP2C8 inhibition | + | 0.7523 | 75.23% |
| CYP inhibitory promiscuity | - | 0.5352 | 53.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5694 | 56.94% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9690 | 96.90% |
| Skin irritation | - | 0.6908 | 69.08% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4018 | 40.18% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5106 | 51.06% |
| skin sensitisation | - | 0.7523 | 75.23% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8281 | 82.81% |
| Acute Oral Toxicity (c) | III | 0.6479 | 64.79% |
| Estrogen receptor binding | + | 0.6988 | 69.88% |
| Androgen receptor binding | + | 0.6846 | 68.46% |
| Thyroid receptor binding | + | 0.6472 | 64.72% |
| Glucocorticoid receptor binding | + | 0.5744 | 57.44% |
| Aromatase binding | + | 0.6071 | 60.71% |
| PPAR gamma | + | 0.6714 | 67.14% |
| Honey bee toxicity | - | 0.8429 | 84.29% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 98.02% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.76% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.73% | 93.99% |
| CHEMBL5028 | O14672 | ADAM10 | 89.96% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.86% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.60% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.10% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.67% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.50% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.72% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.88% | 89.67% |
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 | 163006205 |
| LOTUS | LTS0202350 |
| wikiData | Q104169905 |