Methyl 2-hydroxy-10,15-dimethyl-3,6-dioxapentacyclo[9.7.1.01,14.04,19.05,9]nonadeca-5(9),7-diene-15-carboxylate
| Internal ID | ef2bd551-f1cd-44d6-b7d2-78394093d522 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl 2-hydroxy-10,15-dimethyl-3,6-dioxapentacyclo[9.7.1.01,14.04,19.05,9]nonadeca-5(9),7-diene-15-carboxylate |
| SMILES (Canonical) | CC1C2CCC3C(CCCC34C2C(C5=C1C=CO5)OC4O)(C)C(=O)OC |
| SMILES (Isomeric) | CC1C2CCC3C(CCCC34C2C(C5=C1C=CO5)OC4O)(C)C(=O)OC |
| InChI | InChI=1S/C21H28O5/c1-11-12-5-6-14-20(2,18(22)24-3)8-4-9-21(14)15(12)17(26-19(21)23)16-13(11)7-10-25-16/h7,10-12,14-15,17,19,23H,4-6,8-9H2,1-3H3 |
| InChI Key | QHXCPQZUMLSNGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 2-hydroxy-10,15-dimethyl-3,6-dioxapentacyclo[9.7.1.01,14.04,19.05,9]nonadeca-5(9),7-diene-15-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c7986450-7e80-11ee-99d7-cf4241f365a8.jpg "2D Structure of Methyl 2-hydroxy-10,15-dimethyl-3,6-dioxapentacyclo[9.7.1.01,14.04,19.05,9]nonadeca-5(9),7-diene-15-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | + | 0.7496 | 74.96% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7570 | 75.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | - | 0.2367 | 23.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | - | 0.6576 | 65.76% |
| P-glycoprotein inhibitior | - | 0.7098 | 70.98% |
| P-glycoprotein substrate | - | 0.5784 | 57.84% |
| CYP3A4 substrate | + | 0.6843 | 68.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8151 | 81.51% |
| CYP3A4 inhibition | - | 0.6300 | 63.00% |
| CYP2C9 inhibition | - | 0.6168 | 61.68% |
| CYP2C19 inhibition | - | 0.6150 | 61.50% |
| CYP2D6 inhibition | - | 0.8896 | 88.96% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5228 | 52.28% |
| CYP inhibitory promiscuity | - | 0.8574 | 85.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5466 | 54.66% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9736 | 97.36% |
| Skin irritation | - | 0.7211 | 72.11% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.7040 | 70.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8312 | 83.12% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8273 | 82.73% |
| Acute Oral Toxicity (c) | III | 0.4808 | 48.08% |
| Estrogen receptor binding | + | 0.9089 | 90.89% |
| Androgen receptor binding | + | 0.7465 | 74.65% |
| Thyroid receptor binding | + | 0.7156 | 71.56% |
| Glucocorticoid receptor binding | + | 0.7944 | 79.44% |
| Aromatase binding | + | 0.6300 | 63.00% |
| PPAR gamma | + | 0.6369 | 63.69% |
| Honey bee toxicity | - | 0.8269 | 82.69% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 98.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.79% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.52% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.19% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.52% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.90% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.96% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 82.43% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.78% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.73% | 92.62% |
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 | 74334029 |
| LOTUS | LTS0025229 |
| wikiData | Q105221185 |