(4,9,9,14,17,20,20-Heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.01,14.04,13.05,10.017,22]tetracosa-5(10),11-dien-8-yl) 2-hydroxybenzoate
| Internal ID | 152f78a0-5cac-4813-93f1-32bf9d6acbcf |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > o-Hydroxybenzoic acid esters |
| IUPAC Name | (4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.01,14.04,13.05,10.017,22]tetracosa-5(10),11-dien-8-yl) 2-hydroxybenzoate |
| SMILES (Canonical) | CC1(CCC2(CCC3(C4(C2C1)CCC5(C3(C=CC6=C5CCC(C6(C)C)OC(=O)C7=CC=CC=C7O)OC4=O)C)C)C)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C4(C2C1)CCC5(C3(C=CC6=C5CCC(C6(C)C)OC(=O)C7=CC=CC=C7O)OC4=O)C)C)C)C |
| InChI | InChI=1S/C37H48O5/c1-31(2)16-17-33(5)18-20-35(7)36(27(33)22-31)21-19-34(6)25-12-13-28(41-29(39)23-10-8-9-11-26(23)38)32(3,4)24(25)14-15-37(34,35)42-30(36)40/h8-11,14-15,27-28,38H,12-13,16-22H2,1-7H3 |
| InChI Key | BJARGJWBADXCLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H48O5 |
| Molecular Weight | 572.80 g/mol |
| Exact Mass | 572.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 8.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4,9,9,14,17,20,20-Heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.01,14.04,13.05,10.017,22]tetracosa-5(10),11-dien-8-yl) 2-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3f4d9b60-8682-11ee-a4ac-75f94b708fa7.jpg "2D Structure of (4,9,9,14,17,20,20-Heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.01,14.04,13.05,10.017,22]tetracosa-5(10),11-dien-8-yl) 2-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.7378 | 73.78% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8247 | 82.47% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | - | 0.2813 | 28.13% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9907 | 99.07% |
| P-glycoprotein inhibitior | + | 0.8159 | 81.59% |
| P-glycoprotein substrate | - | 0.5689 | 56.89% |
| CYP3A4 substrate | + | 0.7150 | 71.50% |
| CYP2C9 substrate | - | 0.5841 | 58.41% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.6537 | 65.37% |
| CYP2C9 inhibition | + | 0.5663 | 56.63% |
| CYP2C19 inhibition | - | 0.5566 | 55.66% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | + | 0.7474 | 74.74% |
| CYP2C8 inhibition | + | 0.7306 | 73.06% |
| CYP inhibitory promiscuity | - | 0.7752 | 77.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5601 | 56.01% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9177 | 91.77% |
| Skin irritation | - | 0.6383 | 63.83% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7703 | 77.03% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7979 | 79.79% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7532 | 75.32% |
| Acute Oral Toxicity (c) | III | 0.3108 | 31.08% |
| Estrogen receptor binding | + | 0.7627 | 76.27% |
| Androgen receptor binding | + | 0.7528 | 75.28% |
| Thyroid receptor binding | + | 0.6720 | 67.20% |
| Glucocorticoid receptor binding | + | 0.8362 | 83.62% |
| Aromatase binding | + | 0.7883 | 78.83% |
| PPAR gamma | + | 0.7221 | 72.21% |
| Honey bee toxicity | - | 0.8281 | 82.81% |
| 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 | 99.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.69% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.44% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.41% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.00% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.91% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.42% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL240 | Q12809 | HERG | 85.27% | 89.76% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.87% | 92.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.71% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.96% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.91% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.69% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.17% | 91.49% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.98% | 97.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.48% | 97.50% |
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 | 162985471 |
| LOTUS | LTS0228525 |
| wikiData | Q104667534 |