Mollicellin G
| Internal ID | aa63149d-22c8-42b2-bc7b-a902cdf363f2 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3,9-dihydroxy-1,7-dimethyl-2-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-21(25)18-11(3)7-15(23)14(9-22)20(18)27-19/h5,7-9,23-24H,6H2,1-4H3 |
| InChI Key | YCVIERNKAZOGOU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O6 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 68455-08-3 |
| M39FZR61JT |
| 11H-Dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 3,8-dihydroxy-1,6-dimethyl-7-(3-methyl-2-butenyl)-11-oxo- |
| UNII-M39FZR61JT |
| DTXSID30218570 |
| 3,9-dihydroxy-1,7-dimethyl-2-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde |
| Q27283427 |
| 11H-DIBENZO(B,E)(1,4)DIOXEPIN-4-CARBOXALDEHYDE, 3,8-DIHYDROXY-1,6-DIMETHYL-7-(3-METHYL-2-BUTEN-1-YL)-11-OXO- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.7269 | 72.69% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6181 | 61.81% |
| OATP2B1 inhibitior | - | 0.7157 | 71.57% |
| OATP1B1 inhibitior | - | 0.3553 | 35.53% |
| OATP1B3 inhibitior | - | 0.2489 | 24.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7180 | 71.80% |
| P-glycoprotein inhibitior | - | 0.5796 | 57.96% |
| P-glycoprotein substrate | - | 0.8447 | 84.47% |
| CYP3A4 substrate | + | 0.5142 | 51.42% |
| CYP2C9 substrate | + | 0.6290 | 62.90% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.9049 | 90.49% |
| CYP2C9 inhibition | + | 0.7924 | 79.24% |
| CYP2C19 inhibition | + | 0.5974 | 59.74% |
| CYP2D6 inhibition | - | 0.8209 | 82.09% |
| CYP1A2 inhibition | - | 0.7101 | 71.01% |
| CYP2C8 inhibition | - | 0.5789 | 57.89% |
| CYP inhibitory promiscuity | - | 0.5898 | 58.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5761 | 57.61% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | + | 0.7268 | 72.68% |
| Skin irritation | - | 0.6994 | 69.94% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4471 | 44.71% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.6919 | 69.19% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5418 | 54.18% |
| Estrogen receptor binding | + | 0.9036 | 90.36% |
| Androgen receptor binding | + | 0.6661 | 66.61% |
| Thyroid receptor binding | - | 0.5185 | 51.85% |
| Glucocorticoid receptor binding | + | 0.7759 | 77.59% |
| Aromatase binding | + | 0.6001 | 60.01% |
| PPAR gamma | + | 0.8322 | 83.22% |
| Honey bee toxicity | - | 0.8894 | 88.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.40% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.16% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.80% | 93.40% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 95.43% | 98.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.91% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.14% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.74% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.07% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.93% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.31% | 99.15% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.79% | 91.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.48% | 99.23% |
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 | 129296 |
| LOTUS | LTS0030693 |
| wikiData | Q27283427 |