PC 766B
| Internal ID | 24c196fc-53b0-454d-ab4e-6e6855cc89b6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 16-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-5-methyl-6-penta-1,3-dienyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H68O12/c1-12-13-14-17-33-28(6)36(53-37-22-32(44)40(47)31(9)52-37)23-43(49,55-33)30(8)39(46)29(7)41-34(50-10)18-15-16-24(2)19-26(4)38(45)27(5)20-25(3)21-35(51-11)42(48)54-41/h12-18,20-21,26-34,36-41,44-47,49H,19,22-23H2,1-11H3 |
| InChI Key | GBRLJEHLCUILHG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H68O12 |
| Molecular Weight | 777.00 g/mol |
| Exact Mass | 776.47107760 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5642 | 56.42% |
| Caco-2 | - | 0.8624 | 86.24% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6086 | 60.86% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8237 | 82.37% |
| OATP1B3 inhibitior | + | 0.9064 | 90.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8954 | 89.54% |
| P-glycoprotein inhibitior | + | 0.7442 | 74.42% |
| P-glycoprotein substrate | + | 0.8204 | 82.04% |
| CYP3A4 substrate | + | 0.7289 | 72.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.9393 | 93.93% |
| CYP2C9 inhibition | - | 0.9142 | 91.42% |
| CYP2C19 inhibition | - | 0.8592 | 85.92% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.9337 | 93.37% |
| CYP2C8 inhibition | + | 0.7335 | 73.35% |
| CYP inhibitory promiscuity | - | 0.9532 | 95.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6452 | 64.52% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9121 | 91.21% |
| Skin irritation | - | 0.6567 | 65.67% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.5270 | 52.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7096 | 70.96% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5935 | 59.35% |
| skin sensitisation | - | 0.8285 | 82.85% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7326 | 73.26% |
| Acute Oral Toxicity (c) | III | 0.4699 | 46.99% |
| Estrogen receptor binding | + | 0.7457 | 74.57% |
| Androgen receptor binding | + | 0.5772 | 57.72% |
| Thyroid receptor binding | + | 0.5636 | 56.36% |
| Glucocorticoid receptor binding | + | 0.7354 | 73.54% |
| Aromatase binding | + | 0.5223 | 52.23% |
| PPAR gamma | + | 0.7426 | 74.26% |
| Honey bee toxicity | - | 0.5855 | 58.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8786 | 87.86% |
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 | 99.77% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.72% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.33% | 97.25% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 92.30% | 97.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.13% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.24% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.82% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.40% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.96% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.48% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.38% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.84% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.21% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.78% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.72% | 96.77% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.26% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.88% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.81% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.58% | 91.07% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.01% | 94.80% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.62% | 83.57% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.29% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.04% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.80% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 80.69% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.64% | 95.50% |
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 | 74030122 |
| LOTUS | LTS0140437 |
| wikiData | Q77279398 |