Sinulaflexiolide D
| Internal ID | c406ec77-653c-4db1-ac33-8f5f195a5bf2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,4R,7S,11S,12R)-3,4,7,11-tetrahydroxy-4,12-dimethyl-8,15-dimethylidene-13-oxabicyclo[10.3.2]heptadecan-14-one |
| SMILES (Canonical) | CC12CCC(CC(C(CCC(C(=C)CCC1O)O)(C)O)O)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C[C@@]12CC[C@H](C[C@@H]([C@](CC[C@@H](C(=C)CC[C@@H]1O)O)(C)O)O)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H32O6/c1-12-5-6-16(22)20(4)10-7-14(13(2)18(24)26-20)11-17(23)19(3,25)9-8-15(12)21/h14-17,21-23,25H,1-2,5-11H2,3-4H3/t14-,15+,16+,17+,19-,20-/m1/s1 |
| InChI Key | XHRCEHDINKHMDZ-QRNRZKQXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O6 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9454 | 94.54% |
| Caco-2 | + | 0.5067 | 50.67% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6638 | 66.38% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.9350 | 93.50% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6391 | 63.91% |
| BSEP inhibitior | - | 0.9166 | 91.66% |
| P-glycoprotein inhibitior | - | 0.8450 | 84.50% |
| P-glycoprotein substrate | - | 0.7827 | 78.27% |
| CYP3A4 substrate | + | 0.6509 | 65.09% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.6886 | 68.86% |
| CYP2C9 inhibition | - | 0.8197 | 81.97% |
| CYP2C19 inhibition | - | 0.6932 | 69.32% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7992 | 79.92% |
| CYP inhibitory promiscuity | - | 0.9832 | 98.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6457 | 64.57% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8814 | 88.14% |
| Skin irritation | + | 0.5061 | 50.61% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4375 | 43.75% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6523 | 65.23% |
| skin sensitisation | - | 0.6973 | 69.73% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7219 | 72.19% |
| Acute Oral Toxicity (c) | III | 0.4656 | 46.56% |
| Estrogen receptor binding | + | 0.8173 | 81.73% |
| Androgen receptor binding | + | 0.5588 | 55.88% |
| Thyroid receptor binding | + | 0.6909 | 69.09% |
| Glucocorticoid receptor binding | + | 0.8779 | 87.79% |
| Aromatase binding | + | 0.6980 | 69.80% |
| PPAR gamma | - | 0.5599 | 55.99% |
| Honey bee toxicity | - | 0.9041 | 90.41% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.94% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.19% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.96% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.55% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.84% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.55% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.48% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.95% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.81% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.52% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.97% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.36% | 93.04% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.20% | 92.88% |
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 | 102394760 |
| LOTUS | LTS0043458 |
| wikiData | Q105328262 |