Bisordariol D
| Internal ID | a52a5bd6-539f-4b8b-8fd7-4804f35b78a7 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | (E,2S,3R)-5-[3-hydroxy-2-[[(E,3R,4S)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-yl]oxymethyl]phenyl]pent-4-ene-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O7/c1-15(26)21(28)11-9-18-6-4-8-23(30)20(18)14-31-24(16(2)27)12-10-17-5-3-7-22(29)19(17)13-25/h3-12,15-16,21,24-30H,13-14H2,1-2H3/b11-9+,12-10+/t15-,16-,21+,24+/m0/s1 |
| InChI Key | GMFSMTQDXLWFSS-IUZKTDSFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8002 | 80.02% |
| Caco-2 | - | 0.7039 | 70.39% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7280 | 72.80% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8421 | 84.21% |
| OATP1B3 inhibitior | + | 0.9694 | 96.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | + | 0.6568 | 65.68% |
| P-glycoprotein inhibitior | - | 0.5249 | 52.49% |
| P-glycoprotein substrate | - | 0.7712 | 77.12% |
| CYP3A4 substrate | - | 0.5058 | 50.58% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.7676 | 76.76% |
| CYP3A4 inhibition | - | 0.6794 | 67.94% |
| CYP2C9 inhibition | - | 0.7465 | 74.65% |
| CYP2C19 inhibition | - | 0.7943 | 79.43% |
| CYP2D6 inhibition | - | 0.8590 | 85.90% |
| CYP1A2 inhibition | + | 0.7752 | 77.52% |
| CYP2C8 inhibition | - | 0.6056 | 60.56% |
| CYP inhibitory promiscuity | + | 0.6347 | 63.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.7172 | 71.72% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9116 | 91.16% |
| Skin irritation | - | 0.8209 | 82.09% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8599 | 85.99% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.5359 | 53.59% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6970 | 69.70% |
| Acute Oral Toxicity (c) | III | 0.8286 | 82.86% |
| Estrogen receptor binding | + | 0.7957 | 79.57% |
| Androgen receptor binding | - | 0.4847 | 48.47% |
| Thyroid receptor binding | + | 0.7670 | 76.70% |
| Glucocorticoid receptor binding | + | 0.6485 | 64.85% |
| Aromatase binding | + | 0.5982 | 59.82% |
| PPAR gamma | + | 0.6631 | 66.31% |
| Honey bee toxicity | - | 0.8711 | 87.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 | 97.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.10% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.28% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.84% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.03% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.78% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.35% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.12% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.68% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.51% | 97.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.46% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.35% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.78% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.60% | 98.75% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.34% | 91.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.77% | 93.10% |
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 | 132542734 |
| LOTUS | LTS0269539 |
| wikiData | Q77425070 |