Nordeoxyverrucosidin
| Internal ID | a1d6a1bb-0d17-4866-b981-1870215572fe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 6-[(2E,4E,6E)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-2,4,6-trien-2-yl]-4-methoxy-5-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O5/c1-13(10-15(3)20-16(4)18(25-8)11-19(24)26-20)9-14(2)12-22(6)21-23(7,28-21)17(5)27-22/h9-12,17,21H,1-8H3/b13-9+,14-12+,15-10+/t17-,21+,22+,23-/m1/s1 |
| InChI Key | LRRJYOPCACBLEA-MHWPPRIHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H30O5 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 57.30 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| RefChem:166587 |
| CHEBI:218374 |
| 6-[(2E,4E,6E)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-2,4,6-trien-2-yl]-4-methoxy-5-methylpyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.5893 | 58.93% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6852 | 68.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9410 | 94.10% |
| P-glycoprotein inhibitior | + | 0.7859 | 78.59% |
| P-glycoprotein substrate | - | 0.5944 | 59.44% |
| CYP3A4 substrate | + | 0.6200 | 62.00% |
| CYP2C9 substrate | - | 0.6491 | 64.91% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | + | 0.7660 | 76.60% |
| CYP2C9 inhibition | - | 0.8565 | 85.65% |
| CYP2C19 inhibition | + | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.8403 | 84.03% |
| CYP1A2 inhibition | - | 0.5405 | 54.05% |
| CYP2C8 inhibition | - | 0.6320 | 63.20% |
| CYP inhibitory promiscuity | + | 0.8202 | 82.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.5667 | 56.67% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.7330 | 73.30% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7304 | 73.04% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6083 | 60.83% |
| skin sensitisation | - | 0.7023 | 70.23% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7206 | 72.06% |
| Acute Oral Toxicity (c) | III | 0.3753 | 37.53% |
| Estrogen receptor binding | + | 0.8471 | 84.71% |
| Androgen receptor binding | + | 0.7684 | 76.84% |
| Thyroid receptor binding | + | 0.7322 | 73.22% |
| Glucocorticoid receptor binding | + | 0.6780 | 67.80% |
| Aromatase binding | + | 0.6992 | 69.92% |
| PPAR gamma | + | 0.8701 | 87.01% |
| Honey bee toxicity | - | 0.7626 | 76.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 | 97.49% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.89% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.99% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.20% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.04% | 85.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.66% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.12% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.59% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.47% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.25% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.01% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.00% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.78% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.08% | 97.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.25% | 89.44% |
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 | 100899241 |
| LOTUS | LTS0012487 |
| wikiData | Q105156279 |