8-hydroxy-3,15-dimethoxy-16-[4-(4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl)pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
| Internal ID | 44924845-fe49-4c63-ba48-b54703cf87fc |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 8-hydroxy-3,15-dimethoxy-16-[4-(4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl)pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H56O7/c1-21(2)34-28(9)31(40-11)20-30(42-34)24(5)19-27(8)35-29(39-10)15-13-14-22(3)16-25(6)33(37)26(7)17-23(4)18-32(41-12)36(38)43-35/h13-15,17-21,25-29,31,33-35,37H,16H2,1-12H3 |
| InChI Key | ZBAPIHITXYXTNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O7 |
| Molecular Weight | 600.80 g/mol |
| Exact Mass | 600.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 7.10 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 8-hydroxy-3,15-dimethoxy-16-[4-(4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl)pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/18dab2a0-853a-11ee-9b5d-0fe497290337.jpg "2D Structure of 8-hydroxy-3,15-dimethoxy-16-[4-(4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl)pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9280 | 92.80% |
| Caco-2 | - | 0.7396 | 73.96% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7154 | 71.54% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9811 | 98.11% |
| P-glycoprotein inhibitior | + | 0.8521 | 85.21% |
| P-glycoprotein substrate | + | 0.6121 | 61.21% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.9182 | 91.82% |
| CYP2C9 inhibition | - | 0.8580 | 85.80% |
| CYP2C19 inhibition | - | 0.6952 | 69.52% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | - | 0.9182 | 91.82% |
| CYP2C8 inhibition | + | 0.5765 | 57.65% |
| CYP inhibitory promiscuity | - | 0.8654 | 86.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8643 | 86.43% |
| Carcinogenicity (trinary) | Non-required | 0.5262 | 52.62% |
| Eye corrosion | - | 0.9642 | 96.42% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.6911 | 69.11% |
| Skin corrosion | - | 0.9706 | 97.06% |
| Ames mutagenesis | + | 0.5485 | 54.85% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4353 | 43.53% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.7680 | 76.80% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6366 | 63.66% |
| Acute Oral Toxicity (c) | III | 0.6423 | 64.23% |
| Estrogen receptor binding | + | 0.6985 | 69.85% |
| Androgen receptor binding | - | 0.5115 | 51.15% |
| Thyroid receptor binding | + | 0.5990 | 59.90% |
| Glucocorticoid receptor binding | + | 0.6517 | 65.17% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6328 | 63.28% |
| Honey bee toxicity | - | 0.6307 | 63.07% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7972 | 79.72% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.10% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.51% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.33% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.93% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.06% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.93% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.67% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.44% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.97% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.32% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.41% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.07% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.10% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.89% | 94.75% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.42% | 88.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.33% | 99.17% |
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 | 75113431 |
| LOTUS | LTS0126358 |
| wikiData | Q104202263 |