Viridicatumone C
| Internal ID | 132ee496-7c8d-4e51-b3d4-1b3c6819bb50 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-oxopropyl] 2-(3,4-dihydroxyphenyl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-15-4-6-18-17(12-15)8-10-23(2,29)24(18,3)21(27)9-11-30-22(28)14-16-5-7-19(25)20(26)13-16/h5,7-8,10,13,15,17-18,25-26,29H,4,6,9,11-12,14H2,1-3H3/t15-,17-,18-,23+,24-/m0/s1 |
| InChI Key | DIKUSSDEPBGHAT-IJTAQTPCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| SCHEMBL23168700 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.6579 | 65.79% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8988 | 89.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.8512 | 85.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9093 | 90.93% |
| P-glycoprotein inhibitior | - | 0.4813 | 48.13% |
| P-glycoprotein substrate | - | 0.5998 | 59.98% |
| CYP3A4 substrate | + | 0.6948 | 69.48% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.8184 | 81.84% |
| CYP2C9 inhibition | - | 0.8662 | 86.62% |
| CYP2C19 inhibition | - | 0.7770 | 77.70% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | + | 0.7171 | 71.71% |
| CYP2C8 inhibition | + | 0.6923 | 69.23% |
| CYP inhibitory promiscuity | - | 0.8998 | 89.98% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6410 | 64.10% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.9451 | 94.51% |
| Skin irritation | - | 0.6580 | 65.80% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5769 | 57.69% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5185 | 51.85% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9221 | 92.21% |
| Acute Oral Toxicity (c) | III | 0.6047 | 60.47% |
| Estrogen receptor binding | + | 0.8661 | 86.61% |
| Androgen receptor binding | + | 0.7059 | 70.59% |
| Thyroid receptor binding | + | 0.7519 | 75.19% |
| Glucocorticoid receptor binding | + | 0.8092 | 80.92% |
| Aromatase binding | + | 0.7669 | 76.69% |
| PPAR gamma | + | 0.5607 | 56.07% |
| Honey bee toxicity | - | 0.7317 | 73.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.73% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.09% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.02% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.43% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.86% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.96% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.42% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.58% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.57% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.81% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.71% | 95.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.44% | 97.53% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.84% | 90.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.86% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.02% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.39% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.01% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682792 |
| LOTUS | LTS0017693 |
| wikiData | Q104981441 |