9,15-Dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione
| Internal ID | a6ee85a5-5fd9-4347-9bcf-3dea3f6bd81b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4,6,9-13,17-18H,5,7-8H2,1-3H3 |
| InChI Key | KIBZGGIVYAKKPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O8 |
| Molecular Weight | 344.36 g/mol |
| Exact Mass | 344.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8852 | 88.52% |
| Caco-2 | - | 0.5493 | 54.93% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5553 | 55.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8524 | 85.24% |
| OATP1B3 inhibitior | + | 0.9138 | 91.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8573 | 85.73% |
| P-glycoprotein inhibitior | - | 0.7770 | 77.70% |
| P-glycoprotein substrate | - | 0.8118 | 81.18% |
| CYP3A4 substrate | + | 0.5179 | 51.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.8265 | 82.65% |
| CYP2C9 inhibition | - | 0.9548 | 95.48% |
| CYP2C19 inhibition | - | 0.9424 | 94.24% |
| CYP2D6 inhibition | - | 0.9595 | 95.95% |
| CYP1A2 inhibition | - | 0.9083 | 90.83% |
| CYP2C8 inhibition | - | 0.9548 | 95.48% |
| CYP inhibitory promiscuity | - | 0.9954 | 99.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8543 | 85.43% |
| Carcinogenicity (trinary) | Non-required | 0.6145 | 61.45% |
| Eye corrosion | - | 0.9537 | 95.37% |
| Eye irritation | - | 0.9260 | 92.60% |
| Skin irritation | - | 0.5357 | 53.57% |
| Skin corrosion | - | 0.8324 | 83.24% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6014 | 60.14% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5990 | 59.90% |
| skin sensitisation | - | 0.8611 | 86.11% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5683 | 56.83% |
| Acute Oral Toxicity (c) | III | 0.6088 | 60.88% |
| Estrogen receptor binding | + | 0.5392 | 53.92% |
| Androgen receptor binding | - | 0.6993 | 69.93% |
| Thyroid receptor binding | - | 0.6983 | 69.83% |
| Glucocorticoid receptor binding | + | 0.5651 | 56.51% |
| Aromatase binding | - | 0.6343 | 63.43% |
| PPAR gamma | - | 0.6781 | 67.81% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6914 | 69.14% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.76% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.06% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.94% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.32% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.87% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.95% | 97.09% |
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 | 73074499 |
| LOTUS | LTS0135702 |
| wikiData | Q104170302 |