Naematolin B
| Internal ID | d9faf19e-741c-4e4d-aba5-7260b276c39f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,4R,5Z,7S,8R,9R,10R)-7,8-dihydroxy-10-(hydroxymethyl)-6,10-dimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate |
| SMILES (Canonical) | CC1=CC(C(=O)C(=C)C2CC(C2C(C1O)O)(C)CO)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C/[C@H](C(=O)C(=C)[C@H]2C[C@@]([C@@H]2[C@H]([C@H]1O)O)(C)CO)OC(=O)C |
| InChI | InChI=1S/C17H24O6/c1-8-5-12(23-10(3)19)15(21)9(2)11-6-17(4,7-18)13(11)16(22)14(8)20/h5,11-14,16,18,20,22H,2,6-7H2,1,3-4H3/b8-5-/t11-,12-,13+,14+,16-,17+/m1/s1 |
| InChI Key | XXGBCFDTQQQLPZ-XLICYUSUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O6 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9303 | 93.03% |
| Caco-2 | - | 0.7202 | 72.02% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7749 | 77.49% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8709 | 87.09% |
| OATP1B3 inhibitior | + | 0.9039 | 90.39% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8978 | 89.78% |
| P-glycoprotein inhibitior | - | 0.8377 | 83.77% |
| P-glycoprotein substrate | - | 0.7482 | 74.82% |
| CYP3A4 substrate | + | 0.6355 | 63.55% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.5562 | 55.62% |
| CYP2C9 inhibition | - | 0.7659 | 76.59% |
| CYP2C19 inhibition | - | 0.7974 | 79.74% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | - | 0.7325 | 73.25% |
| CYP2C8 inhibition | - | 0.6891 | 68.91% |
| CYP inhibitory promiscuity | - | 0.9344 | 93.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8743 | 87.43% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9407 | 94.07% |
| Skin irritation | - | 0.7015 | 70.15% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8761 | 87.61% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5033 | 50.33% |
| skin sensitisation | - | 0.7322 | 73.22% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6282 | 62.82% |
| Acute Oral Toxicity (c) | III | 0.5342 | 53.42% |
| Estrogen receptor binding | + | 0.5356 | 53.56% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6558 | 65.58% |
| Glucocorticoid receptor binding | + | 0.6298 | 62.98% |
| Aromatase binding | - | 0.6114 | 61.14% |
| PPAR gamma | - | 0.6614 | 66.14% |
| Honey bee toxicity | - | 0.8323 | 83.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.04% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.05% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.82% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.77% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.69% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.50% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.46% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.97% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
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 | 139584875 |
| LOTUS | LTS0010492 |
| wikiData | Q77377290 |