[(1R,4S,8S,13R,14S,17R,22R)-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] benzoate
| Internal ID | 29425d76-e95f-43a7-9174-06005bf4212d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1R,4S,8S,13R,14S,17R,22R)-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] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H48O4/c1-31(2)17-18-33(5)19-21-35(7)36(27(33)23-31)22-20-34(6)26-13-14-28(40-29(38)24-11-9-8-10-12-24)32(3,4)25(26)15-16-37(34,35)41-30(36)39/h8-12,15-16,27-28H,13-14,17-23H2,1-7H3/t27-,28+,33-,34+,35+,36+,37-/m1/s1 |
| InChI Key | KOMLZPVOJUCOGQ-DAHNXCCNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H48O4 |
| Molecular Weight | 556.80 g/mol |
| Exact Mass | 556.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 8.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,8S,13R,14S,17R,22R)-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] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/95ed8ba0-86a6-11ee-819b-af9a4c9957b5.jpg "2D Structure of [(1R,4S,8S,13R,14S,17R,22R)-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] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.7105 | 71.05% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8459 | 84.59% |
| OATP1B3 inhibitior | + | 0.7925 | 79.25% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9954 | 99.54% |
| P-glycoprotein inhibitior | + | 0.8494 | 84.94% |
| P-glycoprotein substrate | - | 0.5824 | 58.24% |
| CYP3A4 substrate | + | 0.7040 | 70.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8368 | 83.68% |
| CYP3A4 inhibition | + | 0.5805 | 58.05% |
| CYP2C9 inhibition | - | 0.6742 | 67.42% |
| CYP2C19 inhibition | - | 0.5974 | 59.74% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.5555 | 55.55% |
| CYP2C8 inhibition | + | 0.7214 | 72.14% |
| CYP inhibitory promiscuity | - | 0.7155 | 71.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5913 | 59.13% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9166 | 91.66% |
| Skin irritation | - | 0.5920 | 59.20% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8517 | 85.17% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7508 | 75.08% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7661 | 76.61% |
| Acute Oral Toxicity (c) | III | 0.6692 | 66.92% |
| Estrogen receptor binding | + | 0.7809 | 78.09% |
| Androgen receptor binding | + | 0.7532 | 75.32% |
| Thyroid receptor binding | + | 0.7094 | 70.94% |
| Glucocorticoid receptor binding | + | 0.8277 | 82.77% |
| Aromatase binding | + | 0.7803 | 78.03% |
| PPAR gamma | + | 0.7106 | 71.06% |
| Honey bee toxicity | - | 0.8567 | 85.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 96.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.96% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.76% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.39% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.94% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.50% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.46% | 94.23% |
| CHEMBL240 | Q12809 | HERG | 88.40% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.07% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.87% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.39% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.79% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.42% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.17% | 94.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.12% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.08% | 90.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.95% | 92.67% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.82% | 95.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.54% | 83.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.83% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.30% | 98.75% |
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 | 12046002 |
| LOTUS | LTS0245758 |
| wikiData | Q104667158 |