7-Hydroxy-7-[(4-hydroxyphenyl)methyl]-2,4,5,16,18,20-hexamethyl-8-azapentacyclo[10.8.0.02,10.06,10.013,18]icosa-3,19-diene-9,11-dione
| Internal ID | 61e313b5-026c-4aea-bdc2-87c1a262f2bc |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives |
| IUPAC Name | 7-hydroxy-7-[(4-hydroxyphenyl)methyl]-2,4,5,16,18,20-hexamethyl-8-azapentacyclo[10.8.0.02,10.06,10.013,18]icosa-3,19-diene-9,11-dione |
| SMILES (Canonical) | CC1CCC2C3C(C(=CC2(C1)C)C)C4(C=C(C(C5C4(C3=O)C(=O)NC5(CC6=CC=C(C=C6)O)O)C)C)C |
| SMILES (Isomeric) | CC1CCC2C3C(C(=CC2(C1)C)C)C4(C=C(C(C5C4(C3=O)C(=O)NC5(CC6=CC=C(C=C6)O)O)C)C)C |
| InChI | InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36) |
| InChI Key | AEKBQYOSHUYACR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H41NO4 |
| Molecular Weight | 503.70 g/mol |
| Exact Mass | 503.30355879 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-Hydroxy-7-[(4-hydroxyphenyl)methyl]-2,4,5,16,18,20-hexamethyl-8-azapentacyclo[10.8.0.02,10.06,10.013,18]icosa-3,19-diene-9,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/09598630-8572-11ee-8d71-fd917df4f349.jpg "2D Structure of 7-Hydroxy-7-[(4-hydroxyphenyl)methyl]-2,4,5,16,18,20-hexamethyl-8-azapentacyclo[10.8.0.02,10.06,10.013,18]icosa-3,19-diene-9,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.7050 | 70.50% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5469 | 54.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5093 | 50.93% |
| BSEP inhibitior | + | 0.9704 | 97.04% |
| P-glycoprotein inhibitior | + | 0.6535 | 65.35% |
| P-glycoprotein substrate | + | 0.6992 | 69.92% |
| CYP3A4 substrate | + | 0.6924 | 69.24% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8152 | 81.52% |
| CYP3A4 inhibition | - | 0.6555 | 65.55% |
| CYP2C9 inhibition | - | 0.7545 | 75.45% |
| CYP2C19 inhibition | - | 0.7184 | 71.84% |
| CYP2D6 inhibition | - | 0.9014 | 90.14% |
| CYP1A2 inhibition | - | 0.6612 | 66.12% |
| CYP2C8 inhibition | + | 0.5634 | 56.34% |
| CYP inhibitory promiscuity | - | 0.6438 | 64.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4918 | 49.18% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | - | 0.7302 | 73.02% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6716 | 67.16% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5295 | 52.95% |
| skin sensitisation | - | 0.8476 | 84.76% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4699 | 46.99% |
| Acute Oral Toxicity (c) | III | 0.4875 | 48.75% |
| Estrogen receptor binding | + | 0.7065 | 70.65% |
| Androgen receptor binding | + | 0.7694 | 76.94% |
| Thyroid receptor binding | + | 0.6116 | 61.16% |
| Glucocorticoid receptor binding | + | 0.7903 | 79.03% |
| Aromatase binding | + | 0.7483 | 74.83% |
| PPAR gamma | + | 0.6605 | 66.05% |
| Honey bee toxicity | - | 0.7716 | 77.16% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.72% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.35% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.25% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.75% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.36% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.80% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.41% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.74% | 85.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.31% | 85.11% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.42% | 93.18% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.22% | 97.28% |
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 | 163033944 |
| LOTUS | LTS0259148 |
| wikiData | Q103816045 |