Viridoxin A
| Internal ID | bbe67444-47c1-44dd-9e65-bd4bd0c079ef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,2S,4aR,5R,8aR)-5-[(2-methoxy-5,6-dimethyl-4-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R,3S)-2-hydroxy-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52O6/c1-11-21(4)29(35)31(37)40-28-16-18-33(8)26(19-25-30(36)23(6)24(7)39-32(25)38-10)22(5)14-15-27(33)34(28,9)17-12-13-20(2)3/h13,21,26-29,35H,5,11-12,14-19H2,1-4,6-10H3/t21-,26+,27+,28-,29+,33+,34-/m0/s1 |
| InChI Key | SGDGQLAPFROPGA-BAIGPXBHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H52O6 |
| Molecular Weight | 556.80 g/mol |
| Exact Mass | 556.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 7.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.6939 | 69.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7379 | 73.79% |
| OATP2B1 inhibitior | - | 0.7217 | 72.17% |
| OATP1B1 inhibitior | + | 0.8070 | 80.70% |
| OATP1B3 inhibitior | - | 0.3542 | 35.42% |
| MATE1 inhibitior | - | 0.8433 | 84.33% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9827 | 98.27% |
| P-glycoprotein inhibitior | + | 0.8060 | 80.60% |
| P-glycoprotein substrate | + | 0.5394 | 53.94% |
| CYP3A4 substrate | + | 0.7238 | 72.38% |
| CYP2C9 substrate | - | 0.5986 | 59.86% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | - | 0.5078 | 50.78% |
| CYP2C9 inhibition | - | 0.6791 | 67.91% |
| CYP2C19 inhibition | + | 0.6122 | 61.22% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | + | 0.5283 | 52.83% |
| CYP2C8 inhibition | + | 0.6633 | 66.33% |
| CYP inhibitory promiscuity | - | 0.8045 | 80.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7410 | 74.10% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9160 | 91.60% |
| Skin irritation | - | 0.7360 | 73.60% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6999 | 69.99% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6582 | 65.82% |
| skin sensitisation | - | 0.8031 | 80.31% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7507 | 75.07% |
| Acute Oral Toxicity (c) | III | 0.4919 | 49.19% |
| Estrogen receptor binding | + | 0.7679 | 76.79% |
| Androgen receptor binding | + | 0.7062 | 70.62% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7990 | 79.90% |
| Aromatase binding | + | 0.7405 | 74.05% |
| PPAR gamma | + | 0.6544 | 65.44% |
| Honey bee toxicity | - | 0.7262 | 72.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.93% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.89% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.88% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.73% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.71% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.46% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.78% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.58% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.17% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.07% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.90% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.15% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.12% | 96.43% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.44% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.78% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.65% | 85.30% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.30% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.47% | 96.90% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.20% | 96.38% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 81.09% | 90.75% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.04% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.99% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.82% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.73% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.25% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.16% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
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 | 10437718 |
| LOTUS | LTS0200375 |
| wikiData | Q77425334 |