11-(3-Hydroxybutyl)-10-methyl-10-(4-methylpent-3-enyl)-4,9,14-trioxatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-3-one
| Internal ID | ef1be1f9-deae-4194-8530-7dc43675c6d3 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-enyl)-4,9,14-trioxatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O5/c1-13(2)6-5-9-23(4)17(8-7-14(3)24)16-12-26-21-19-15(11-27-22(19)25)10-18(28-23)20(16)21/h6,10,12,14,17,24H,5,7-9,11H2,1-4H3 |
| InChI Key | APLITTLINYLXFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O5 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 11-(3-Hydroxybutyl)-10-methyl-10-(4-methylpent-3-enyl)-4,9,14-trioxatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/e48491c0-8306-11ee-b3c7-95d2302ab84a.jpg "2D Structure of 11-(3-Hydroxybutyl)-10-methyl-10-(4-methylpent-3-enyl)-4,9,14-trioxatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.5500 | 55.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8710 | 87.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.8876 | 88.76% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9434 | 94.34% |
| P-glycoprotein inhibitior | + | 0.5938 | 59.38% |
| P-glycoprotein substrate | - | 0.5077 | 50.77% |
| CYP3A4 substrate | + | 0.6659 | 66.59% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8266 | 82.66% |
| CYP3A4 inhibition | + | 0.5383 | 53.83% |
| CYP2C9 inhibition | - | 0.5843 | 58.43% |
| CYP2C19 inhibition | - | 0.6590 | 65.90% |
| CYP2D6 inhibition | - | 0.8576 | 85.76% |
| CYP1A2 inhibition | + | 0.5530 | 55.30% |
| CYP2C8 inhibition | - | 0.6670 | 66.70% |
| CYP inhibitory promiscuity | - | 0.8294 | 82.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5960 | 59.60% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.6990 | 69.90% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4729 | 47.29% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6425 | 64.25% |
| skin sensitisation | - | 0.8134 | 81.34% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6020 | 60.20% |
| Acute Oral Toxicity (c) | I | 0.4355 | 43.55% |
| Estrogen receptor binding | + | 0.5956 | 59.56% |
| Androgen receptor binding | + | 0.7468 | 74.68% |
| Thyroid receptor binding | + | 0.5584 | 55.84% |
| Glucocorticoid receptor binding | + | 0.8826 | 88.26% |
| Aromatase binding | + | 0.5479 | 54.79% |
| PPAR gamma | + | 0.8058 | 80.58% |
| Honey bee toxicity | - | 0.7460 | 74.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.09% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.79% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.94% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.16% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.00% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.66% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.69% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.36% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.82% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.04% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.36% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.88% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.87% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.82% | 89.50% |
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 | 163064489 |
| LOTUS | LTS0238509 |
| wikiData | Q103816322 |