(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
| Internal ID | 81db8571-d6bd-42ba-aaca-17b51e5a6140 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Pyrazoles > Phenylpyrazoles |
| IUPAC Name | (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one |
| SMILES (Canonical) | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3CC4=C5C(=C(C=C4C3=O)O)CC(C(O5)(C)CCC=C(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3CC4=C5C(=C(C=C4C3=O)O)C[C@@H]([C@](O5)(C)CCC=C(C)CCC=C(C)C)O |
| InChI | InChI=1S/C34H41N3O5/c1-21(2)12-10-13-22(3)14-11-17-34(5)29(39)19-26-28(38)18-25-27(31(26)42-34)20-36(32(25)40)30-23(4)35(6)37(33(30)41)24-15-8-7-9-16-24/h7-9,12,14-16,18,29,38-39H,10-11,13,17,19-20H2,1-6H3/t29-,34-/m0/s1 |
| InChI Key | FMCIMICGCZJEKX-DODOAAEWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H41N3O5 |
| Molecular Weight | 571.70 g/mol |
| Exact Mass | 571.30462142 g/mol |
| Topological Polar Surface Area (TPSA) | 93.60 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/f6bed320-7e99-11ee-93e7-ffdb6e12f2ae.jpg "2D Structure of (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9360 | 93.60% |
| Caco-2 | - | 0.8061 | 80.61% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5067 | 50.67% |
| OATP2B1 inhibitior | - | 0.5753 | 57.53% |
| OATP1B1 inhibitior | + | 0.8449 | 84.49% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7811 | 78.11% |
| BSEP inhibitior | + | 0.9937 | 99.37% |
| P-glycoprotein inhibitior | + | 0.8337 | 83.37% |
| P-glycoprotein substrate | + | 0.5578 | 55.78% |
| CYP3A4 substrate | + | 0.7140 | 71.40% |
| CYP2C9 substrate | - | 0.5854 | 58.54% |
| CYP2D6 substrate | - | 0.8386 | 83.86% |
| CYP3A4 inhibition | - | 0.7458 | 74.58% |
| CYP2C9 inhibition | - | 0.7043 | 70.43% |
| CYP2C19 inhibition | - | 0.7632 | 76.32% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | - | 0.8763 | 87.63% |
| CYP2C8 inhibition | + | 0.7185 | 71.85% |
| CYP inhibitory promiscuity | - | 0.8021 | 80.21% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5373 | 53.73% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9275 | 92.75% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3764 | 37.64% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8561 | 85.61% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5417 | 54.17% |
| Acute Oral Toxicity (c) | III | 0.6510 | 65.10% |
| Estrogen receptor binding | + | 0.8159 | 81.59% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.6050 | 60.50% |
| Glucocorticoid receptor binding | + | 0.8046 | 80.46% |
| Aromatase binding | + | 0.6916 | 69.16% |
| PPAR gamma | + | 0.7408 | 74.08% |
| Honey bee toxicity | - | 0.7713 | 77.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.41% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.24% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.38% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.87% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.81% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.01% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.80% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.09% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.95% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.38% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.90% | 90.17% |
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 | 139584989 |
| LOTUS | LTS0035109 |
| wikiData | Q77380029 |