(3Z,5R,7S,8S,11Z,13R,15S,16S)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
| Internal ID | 4c914fbf-18ed-4624-97bc-9fc0a1ec75ca |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3Z,5R,7S,8S,11Z,13S,15S,16S)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione |
| SMILES (Canonical) | CC1CC(C(OC(=O)C(=CC(CC(C(OC(=O)C(=C1)C)CC2=CN=CO2)C)C)C)CC3=CN=CO3)C |
| SMILES (Isomeric) | C[C@H]1/C=C(\C(=O)O[C@H]([C@H](C[C@@H](/C=C(\C(=O)O[C@H]([C@H](C1)C)CC2=CN=CO2)/C)C)C)CC3=CN=CO3)/C |
| InChI | InChI=1S/C28H38N2O6/c1-17-7-19(3)25(11-23-13-29-15-33-23)35-28(32)22(6)10-18(2)8-20(4)26(12-24-14-30-16-34-24)36-27(31)21(5)9-17/h9-10,13-20,25-26H,7-8,11-12H2,1-6H3/b21-9-,22-10-/t17-,18+,19-,20-,25-,26-/m0/s1 |
| InChI Key | LAJRJVDLKYGLOO-VMFSISJWSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C28H38N2O6 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (3Z,5R,7S,8S,11Z,13R,15S,16S)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione |
| 72263-05-9 |
| (3Z,5R,7S,8S,11Z,13R,15S,16S)-3,5,7,11,13,15-hexamethyl-8,16-bis(1, 3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | - | 0.7162 | 71.62% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5479 | 54.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9311 | 93.11% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9471 | 94.71% |
| P-glycoprotein inhibitior | + | 0.8706 | 87.06% |
| P-glycoprotein substrate | - | 0.8376 | 83.76% |
| CYP3A4 substrate | + | 0.5127 | 51.27% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.6579 | 65.79% |
| CYP2C9 inhibition | - | 0.7183 | 71.83% |
| CYP2C19 inhibition | - | 0.6911 | 69.11% |
| CYP2D6 inhibition | - | 0.9024 | 90.24% |
| CYP1A2 inhibition | - | 0.6449 | 64.49% |
| CYP2C8 inhibition | - | 0.7416 | 74.16% |
| CYP inhibitory promiscuity | - | 0.6781 | 67.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.5486 | 54.86% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9355 | 93.55% |
| Skin irritation | - | 0.7274 | 72.74% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8947 | 89.47% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8075 | 80.75% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7658 | 76.58% |
| Acute Oral Toxicity (c) | III | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.7150 | 71.50% |
| Androgen receptor binding | + | 0.5681 | 56.81% |
| Thyroid receptor binding | + | 0.5481 | 54.81% |
| Glucocorticoid receptor binding | + | 0.7552 | 75.52% |
| Aromatase binding | + | 0.6130 | 61.30% |
| PPAR gamma | + | 0.6892 | 68.92% |
| Honey bee toxicity | - | 0.8573 | 85.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.98% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.15% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.70% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.21% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.45% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.34% | 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 | 135754266 |
| LOTUS | LTS0166808 |
| wikiData | Q105148689 |