1-(15-Hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadeca-6,10-dien-6-yl)-5-methyl-4-methylidenehexan-1-one
| Internal ID | 078b69c1-7714-444c-a933-89bf9ebed45e |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 1-(15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadeca-6,10-dien-6-yl)-5-methyl-4-methylidenehexan-1-one |
| SMILES (Canonical) | CC(C)C(=C)CCC(=O)C1=CCC2C1(CCC3C2=CCC4C35CCC(C4OC5)O)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC(=O)C1=CCC2C1(CCC3C2=CCC4C35CCC(C4OC5)O)C |
| InChI | InChI=1S/C27H38O3/c1-16(2)17(3)5-10-23(28)21-9-8-19-18-6-7-22-25-24(29)12-14-27(22,15-30-25)20(18)11-13-26(19,21)4/h6,9,16,19-20,22,24-25,29H,3,5,7-8,10-15H2,1-2,4H3 |
| InChI Key | MLFJWRICYTXXER-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O3 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-(15-Hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadeca-6,10-dien-6-yl)-5-methyl-4-methylidenehexan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3cbede50-8441-11ee-a42b-e97b7331fd1d.jpg "2D Structure of 1-(15-Hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadeca-6,10-dien-6-yl)-5-methyl-4-methylidenehexan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.6396 | 63.96% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7945 | 79.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8645 | 86.45% |
| OATP1B3 inhibitior | + | 0.9714 | 97.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6459 | 64.59% |
| BSEP inhibitior | + | 0.8682 | 86.82% |
| P-glycoprotein inhibitior | - | 0.5571 | 55.71% |
| P-glycoprotein substrate | - | 0.5966 | 59.66% |
| CYP3A4 substrate | + | 0.6609 | 66.09% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.6498 | 64.98% |
| CYP2C9 inhibition | - | 0.6465 | 64.65% |
| CYP2C19 inhibition | - | 0.6710 | 67.10% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | - | 0.8167 | 81.67% |
| CYP2C8 inhibition | + | 0.5113 | 51.13% |
| CYP inhibitory promiscuity | - | 0.7977 | 79.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6096 | 60.96% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9630 | 96.30% |
| Skin irritation | - | 0.5259 | 52.59% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4807 | 48.07% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5613 | 56.13% |
| skin sensitisation | - | 0.7906 | 79.06% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6786 | 67.86% |
| Acute Oral Toxicity (c) | III | 0.6517 | 65.17% |
| Estrogen receptor binding | + | 0.7817 | 78.17% |
| Androgen receptor binding | + | 0.5499 | 54.99% |
| Thyroid receptor binding | + | 0.6692 | 66.92% |
| Glucocorticoid receptor binding | + | 0.8191 | 81.91% |
| Aromatase binding | + | 0.5596 | 55.96% |
| PPAR gamma | + | 0.5275 | 52.75% |
| Honey bee toxicity | - | 0.7680 | 76.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.43% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.57% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.16% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.53% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.91% | 90.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.62% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.85% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.15% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.61% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.46% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.42% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.69% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.33% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.80% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.68% | 90.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.69% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.00% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.53% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.49% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.39% | 96.77% |
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 | 163019926 |
| LOTUS | LTS0224282 |
| wikiData | Q104171793 |