(3Z,5Z,9Z,13Z,15Z)-8-hydroxy-3,5,7-trimethyl-18-(5,7,9-trihydroxy-6,8-dimethyldecan-2-yl)-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
| Internal ID | 92490df4-40c7-4bd0-b416-d5beff99c674 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3Z,5Z,9Z,13Z,15Z)-8-hydroxy-3,5,7-trimethyl-18-(5,7,9-trihydroxy-6,8-dimethyldecan-2-yl)-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O6/c1-21-19-23(3)28(34)15-13-11-9-8-10-12-14-16-30(38-32(37)24(4)20-21)22(2)17-18-29(35)26(6)31(36)25(5)27(7)33/h8,10,12-15,19-20,22-23,25-31,33-36H,9,11,16-18H2,1-7H3/b10-8-,14-12-,15-13-,21-19-,24-20- |
| InChI Key | BLYZUBYBBZIPIQ-YVKZEFLYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| (3Z,5Z,9Z,13Z,15Z)-8-hydroxy-3,5,7-trimethyl-18-(5,7,9-trihydroxy-6,8-dimethyldecan-2-yl)-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one |
| FD-892 |
| FD 892 |
| Oxacyclooctadeca-3,5,9,13,15-pentaen-2-one, 8-hydroxy-3,5,7-trimethyl-18-(4,6,8-trihydroxy-1,5,7-trimethylnonyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8905 | 89.05% |
| Caco-2 | - | 0.8037 | 80.37% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6539 | 65.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8401 | 84.01% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9105 | 91.05% |
| P-glycoprotein inhibitior | + | 0.6530 | 65.30% |
| P-glycoprotein substrate | + | 0.5233 | 52.33% |
| CYP3A4 substrate | + | 0.6378 | 63.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | + | 0.5096 | 50.96% |
| CYP2C9 inhibition | - | 0.9025 | 90.25% |
| CYP2C19 inhibition | + | 0.5577 | 55.77% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.8478 | 84.78% |
| CYP2C8 inhibition | - | 0.7728 | 77.28% |
| CYP inhibitory promiscuity | - | 0.9212 | 92.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.7018 | 70.18% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | - | 0.5532 | 55.32% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7115 | 71.15% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5060 | 50.60% |
| skin sensitisation | - | 0.7767 | 77.67% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5266 | 52.66% |
| Acute Oral Toxicity (c) | III | 0.4599 | 45.99% |
| Estrogen receptor binding | + | 0.7469 | 74.69% |
| Androgen receptor binding | + | 0.5679 | 56.79% |
| Thyroid receptor binding | + | 0.5199 | 51.99% |
| Glucocorticoid receptor binding | + | 0.6262 | 62.62% |
| Aromatase binding | - | 0.5469 | 54.69% |
| PPAR gamma | + | 0.5763 | 57.63% |
| Honey bee toxicity | - | 0.7341 | 73.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9490 | 94.90% |
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 | 96.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.65% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.65% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.58% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.42% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.12% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.06% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.94% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
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 | 6444260 |
| LOTUS | LTS0077165 |
| wikiData | Q104938272 |