CID 139586315
| Internal ID | dca69899-8770-411e-87ae-7a3fa70d8ba5 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H37NO4/c1-21(2)10-7-11-22(3)12-9-17-33(4)30(36)19-26-29(35)18-25-27(31(26)38-33)20-34(32(25)37)28-16-8-14-23-13-5-6-15-24(23)28/h5-6,8,10,12-16,18,30,35-36H,7,9,11,17,19-20H2,1-4H3/t30-,33-/m0/s1 |
| InChI Key | CDMNNDQYIKWTKR-DITALETJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H37NO4 |
| Molecular Weight | 511.60 g/mol |
| Exact Mass | 511.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9651 | 96.51% |
| Caco-2 | - | 0.7826 | 78.26% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6450 | 64.50% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8597 | 85.97% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9929 | 99.29% |
| P-glycoprotein inhibitior | + | 0.9183 | 91.83% |
| P-glycoprotein substrate | + | 0.5757 | 57.57% |
| CYP3A4 substrate | + | 0.7101 | 71.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7740 | 77.40% |
| CYP3A4 inhibition | - | 0.8168 | 81.68% |
| CYP2C9 inhibition | - | 0.7727 | 77.27% |
| CYP2C19 inhibition | - | 0.7260 | 72.60% |
| CYP2D6 inhibition | - | 0.8701 | 87.01% |
| CYP1A2 inhibition | - | 0.7917 | 79.17% |
| CYP2C8 inhibition | + | 0.5934 | 59.34% |
| CYP inhibitory promiscuity | - | 0.7631 | 76.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5067 | 50.67% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9306 | 93.06% |
| Skin irritation | - | 0.7761 | 77.61% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8444 | 84.44% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8516 | 85.16% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5989 | 59.89% |
| Estrogen receptor binding | + | 0.8300 | 83.00% |
| Androgen receptor binding | + | 0.7225 | 72.25% |
| Thyroid receptor binding | + | 0.5417 | 54.17% |
| Glucocorticoid receptor binding | + | 0.7711 | 77.11% |
| Aromatase binding | + | 0.5849 | 58.49% |
| PPAR gamma | + | 0.7843 | 78.43% |
| Honey bee toxicity | - | 0.7553 | 75.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 99.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.63% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.85% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.35% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.52% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.11% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.74% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.57% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.77% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 87.65% | 89.76% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.71% | 94.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.51% | 95.83% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.51% | 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 | 139586315 |
| LOTUS | LTS0187325 |
| wikiData | Q77503930 |