8-Hydroxy-16-[3-hydroxy-4-(2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
| Internal ID | 677f55d0-17eb-4b31-b109-ef0e2c8ab647 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H58O8/c1-20(2)32-23(5)15-16-35(39,43-32)27(9)31(37)26(8)33-28(40-10)14-12-13-21(3)17-24(6)30(36)25(7)18-22(4)19-29(41-11)34(38)42-33/h12-14,18-20,23-28,30-33,36-37,39H,15-17H2,1-11H3 |
| InChI Key | XZEPAUSOMAAQDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H58O8 |
| Molecular Weight | 606.80 g/mol |
| Exact Mass | 606.41316880 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 8-Hydroxy-16-[3-hydroxy-4-(2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/91d7b9c0-85c5-11ee-af64-e5caedaefd1f.jpg "2D Structure of 8-Hydroxy-16-[3-hydroxy-4-(2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6586 | 65.86% |
| Caco-2 | - | 0.8030 | 80.30% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6575 | 65.75% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8602 | 86.02% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8652 | 86.52% |
| P-glycoprotein inhibitior | + | 0.7755 | 77.55% |
| P-glycoprotein substrate | + | 0.6587 | 65.87% |
| CYP3A4 substrate | + | 0.6947 | 69.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.8534 | 85.34% |
| CYP2C9 inhibition | - | 0.8330 | 83.30% |
| CYP2C19 inhibition | - | 0.7878 | 78.78% |
| CYP2D6 inhibition | - | 0.9115 | 91.15% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | + | 0.5713 | 57.13% |
| CYP inhibitory promiscuity | - | 0.9343 | 93.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6319 | 63.19% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9222 | 92.22% |
| Skin irritation | - | 0.6012 | 60.12% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6581 | 65.81% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5519 | 55.19% |
| skin sensitisation | - | 0.7906 | 79.06% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6979 | 69.79% |
| Acute Oral Toxicity (c) | III | 0.5871 | 58.71% |
| Estrogen receptor binding | + | 0.7231 | 72.31% |
| Androgen receptor binding | + | 0.5378 | 53.78% |
| Thyroid receptor binding | + | 0.5185 | 51.85% |
| Glucocorticoid receptor binding | + | 0.6781 | 67.81% |
| Aromatase binding | + | 0.6079 | 60.79% |
| PPAR gamma | + | 0.5955 | 59.55% |
| Honey bee toxicity | - | 0.6462 | 64.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.3805 | 38.05% |
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 | 98.53% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.43% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.32% | 97.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.88% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.10% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.40% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.36% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.24% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.06% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.64% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.39% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.17% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.89% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.82% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.49% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.65% | 97.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.24% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.98% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.69% | 96.77% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.67% | 86.00% |
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 | 162816097 |
| LOTUS | LTS0017357 |
| wikiData | Q104201478 |