3,9-Dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,7,14-tetraen-4-one
| Internal ID | ec677b33-4fee-4fba-b7d2-8087c858c68a |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,7,14-tetraen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O5/c1-15-8-9-24-20(6)19(5)21(7)28(33-24)26-22-14-29(32,34-25(22)13-23(30)27(26)31)18(4)12-17(3)11-16(2)10-15/h10,13-15,17-21,24,28,31-32H,8-9,11-12H2,1-7H3 |
| InChI Key | KWKITCKAXYJDML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O5 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 6.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,9-Dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,7,14-tetraen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/8e222990-8057-11ee-a949-69808e7078cc.jpg "2D Structure of 3,9-Dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,7,14-tetraen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | + | 0.5501 | 55.01% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7409 | 74.09% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | + | 0.8884 | 88.84% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9165 | 91.65% |
| P-glycoprotein inhibitior | + | 0.7196 | 71.96% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6820 | 68.20% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.7641 | 76.41% |
| CYP2C9 inhibition | - | 0.9230 | 92.30% |
| CYP2C19 inhibition | - | 0.9377 | 93.77% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.6526 | 65.26% |
| CYP2C8 inhibition | + | 0.4491 | 44.91% |
| CYP inhibitory promiscuity | - | 0.9233 | 92.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4240 | 42.40% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9296 | 92.96% |
| Skin irritation | + | 0.5547 | 55.47% |
| Skin corrosion | - | 0.8904 | 89.04% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7721 | 77.21% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.8082 | 80.82% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.8459 | 84.59% |
| Acute Oral Toxicity (c) | III | 0.3366 | 33.66% |
| Estrogen receptor binding | + | 0.8400 | 84.00% |
| Androgen receptor binding | + | 0.7612 | 76.12% |
| Thyroid receptor binding | + | 0.6148 | 61.48% |
| Glucocorticoid receptor binding | + | 0.8699 | 86.99% |
| Aromatase binding | + | 0.7751 | 77.51% |
| PPAR gamma | + | 0.7295 | 72.95% |
| Honey bee toxicity | - | 0.8671 | 86.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9552 | 95.52% |
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 | 98.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.35% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.76% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.21% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.87% | 90.93% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.75% | 94.80% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.42% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.68% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.46% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.32% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.47% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.30% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.25% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.72% | 94.45% |
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 | 162882227 |
| LOTUS | LTS0248612 |
| wikiData | Q104170655 |