Nectrianolin A
| Internal ID | 8373548d-2067-477e-ba1c-d7dfad04c0c5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(E,1S)-1-hydroxy-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | CC1CCC=C(C1(C)CCC(=CC(C23C(O2)C(C(=CC3=O)CO)O)O)C)C |
| SMILES (Isomeric) | C[C@@H]1CCC=C([C@@]1(C)CC/C(=C/[C@@H]([C@@]23[C@@H](O2)[C@@H](C(=CC3=O)CO)O)O)/C)C |
| InChI | InChI=1S/C22H32O5/c1-13(8-9-21(4)14(2)6-5-7-15(21)3)10-17(24)22-18(25)11-16(12-23)19(26)20(22)27-22/h6,10-11,15,17,19-20,23-24,26H,5,7-9,12H2,1-4H3/b13-10+/t15-,17+,19-,20+,21-,22-/m1/s1 |
| InChI Key | SKKQGMOXFDDHJW-FIGLWHKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 90.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9210 | 92.10% |
| Caco-2 | - | 0.6834 | 68.34% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6573 | 65.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9118 | 91.18% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5617 | 56.17% |
| BSEP inhibitior | - | 0.6121 | 61.21% |
| P-glycoprotein inhibitior | - | 0.6838 | 68.38% |
| P-glycoprotein substrate | + | 0.5124 | 51.24% |
| CYP3A4 substrate | + | 0.6558 | 65.58% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8296 | 82.96% |
| CYP2C9 inhibition | - | 0.6861 | 68.61% |
| CYP2C19 inhibition | - | 0.7739 | 77.39% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.7668 | 76.68% |
| CYP2C8 inhibition | - | 0.6013 | 60.13% |
| CYP inhibitory promiscuity | - | 0.8384 | 83.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7080 | 70.80% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9789 | 97.89% |
| Skin irritation | - | 0.6392 | 63.92% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7043 | 70.43% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5268 | 52.68% |
| skin sensitisation | - | 0.8075 | 80.75% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7007 | 70.07% |
| Acute Oral Toxicity (c) | III | 0.5783 | 57.83% |
| Estrogen receptor binding | + | 0.7764 | 77.64% |
| Androgen receptor binding | + | 0.6591 | 65.91% |
| Thyroid receptor binding | + | 0.6688 | 66.88% |
| Glucocorticoid receptor binding | + | 0.7272 | 72.72% |
| Aromatase binding | + | 0.6820 | 68.20% |
| PPAR gamma | + | 0.6413 | 64.13% |
| Honey bee toxicity | - | 0.8189 | 81.89% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9762 | 97.62% |
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 | 96.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.92% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.93% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.01% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.57% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.98% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.95% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.78% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.02% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.27% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.10% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.39% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.83% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591223 |
| LOTUS | LTS0020305 |
| wikiData | Q105254878 |