sinularolide D
| Internal ID | f2c59b5d-b3a6-4086-b1e3-575bd6d93b89 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,5S,8E,12E,15S)-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one |
| SMILES (Canonical) | CC1=CCCC2(C(O2)CC3C(CC(=CCC1)C)OC(=O)C3=C)CO |
| SMILES (Isomeric) | C/C/1=C\CC[C@@]2([C@@H](O2)C[C@H]3[C@H](C/C(=C/CC1)/C)OC(=O)C3=C)CO |
| InChI | InChI=1S/C20H28O4/c1-13-6-4-7-14(2)10-17-16(15(3)19(22)23-17)11-18-20(12-21,24-18)9-5-8-13/h7-8,16-18,21H,3-6,9-12H2,1-2H3/b13-8+,14-7+/t16-,17+,18+,20+/m1/s1 |
| InChI Key | PRUIDJLINDRLON-MKSAAGMNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:66509 |
| Q27135114 |
| (1aS,4E,8E,10aS,13aR,14aS)-1a-(hydroxymethyl)-5,9-dimethyl-13-methylidene-2,3,6,7,10,10a,13,13a,14,14a-decahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-12(1aH)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | + | 0.6532 | 65.32% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7322 | 73.22% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | + | 0.5827 | 58.27% |
| BSEP inhibitior | + | 0.6207 | 62.07% |
| P-glycoprotein inhibitior | - | 0.7512 | 75.12% |
| P-glycoprotein substrate | - | 0.7831 | 78.31% |
| CYP3A4 substrate | + | 0.5994 | 59.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8478 | 84.78% |
| CYP3A4 inhibition | - | 0.7788 | 77.88% |
| CYP2C9 inhibition | - | 0.8077 | 80.77% |
| CYP2C19 inhibition | - | 0.8884 | 88.84% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.6260 | 62.60% |
| CYP2C8 inhibition | + | 0.5097 | 50.97% |
| CYP inhibitory promiscuity | - | 0.9388 | 93.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5252 | 52.52% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.8579 | 85.79% |
| Skin irritation | - | 0.5421 | 54.21% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7399 | 73.99% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7068 | 70.68% |
| Acute Oral Toxicity (c) | III | 0.5216 | 52.16% |
| Estrogen receptor binding | + | 0.6180 | 61.80% |
| Androgen receptor binding | + | 0.5975 | 59.75% |
| Thyroid receptor binding | + | 0.5605 | 56.05% |
| Glucocorticoid receptor binding | + | 0.7763 | 77.63% |
| Aromatase binding | + | 0.5812 | 58.12% |
| PPAR gamma | + | 0.5677 | 56.77% |
| Honey bee toxicity | - | 0.8088 | 80.88% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9681 | 96.81% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.06% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.78% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.49% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.01% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.61% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.73% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.29% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.65% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.95% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.16% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.07% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 80.83% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.74% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.00% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44583937 |
| LOTUS | LTS0030599 |
| wikiData | Q27135114 |