21-Hydroxygalbonolide B
| Internal ID | b756a1fb-fea7-475c-a02c-02c36d7f3810 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5,13-bis(hydroxymethyl)-3,7,9-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O6/c1-6-18-17(11-22)9-14(3)7-13(2)8-15(4)10-21(26,12-23)19(24)16(5)20(25)27-18/h8-9,13,16,18,22-23,26H,3,6-7,10-12H2,1-2,4-5H3/b15-8-,17-9-/t13-,16+,18-,21-/m0/s1 |
| InChI Key | HOWVMFPEPKNUGI-MFUGMGDASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8726 | 87.26% |
| Caco-2 | + | 0.5269 | 52.69% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7238 | 72.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7728 | 77.28% |
| P-glycoprotein inhibitior | - | 0.6467 | 64.67% |
| P-glycoprotein substrate | - | 0.5298 | 52.98% |
| CYP3A4 substrate | + | 0.6399 | 63.99% |
| CYP2C9 substrate | - | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | + | 0.5600 | 56.00% |
| CYP2C9 inhibition | - | 0.8278 | 82.78% |
| CYP2C19 inhibition | - | 0.7307 | 73.07% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.8327 | 83.27% |
| CYP2C8 inhibition | - | 0.7688 | 76.88% |
| CYP inhibitory promiscuity | - | 0.9717 | 97.17% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6007 | 60.07% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | - | 0.6597 | 65.97% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5548 | 55.48% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8370 | 83.70% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5818 | 58.18% |
| Acute Oral Toxicity (c) | III | 0.5816 | 58.16% |
| Estrogen receptor binding | + | 0.6510 | 65.10% |
| Androgen receptor binding | + | 0.6041 | 60.41% |
| Thyroid receptor binding | - | 0.5124 | 51.24% |
| Glucocorticoid receptor binding | + | 0.6727 | 67.27% |
| Aromatase binding | + | 0.5720 | 57.20% |
| PPAR gamma | + | 0.5753 | 57.53% |
| Honey bee toxicity | - | 0.7737 | 77.37% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9597 | 95.97% |
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 | 95.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.90% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.33% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.87% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.38% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.85% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.13% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.74% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.74% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.45% | 90.08% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.11% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101088780 |
| LOTUS | LTS0011994 |
| wikiData | Q77571995 |