Mollicellin D
| Internal ID | ec8bf718-791b-41fc-a808-3fbfacec6e49 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 8-chloro-2,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethyl-3-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | CC1=C(C(=CC2=C1OC(=O)C3=C(C(=C(C(=C3O2)CO)O)Cl)C)O)CC=C(C)C |
| SMILES (Isomeric) | CC1=C(C(=CC2=C1OC(=O)C3=C(C(=C(C(=C3O2)CO)O)Cl)C)O)CC=C(C)C |
| InChI | InChI=1S/C21H21ClO6/c1-9(2)5-6-12-10(3)19-15(7-14(12)24)27-20-13(8-23)18(25)17(22)11(4)16(20)21(26)28-19/h5,7,23-25H,6,8H2,1-4H3 |
| InChI Key | AINFZKIGIQBKDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21ClO6 |
| Molecular Weight | 404.80 g/mol |
| Exact Mass | 404.1026661 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 68455-11-8 |
| AB983U35T0 |
| 11H-Dibenzo(b,e)(1,4)dioxepin-11-one, 2-chloro-3,7-dihydroxy-4-(hydroxymethyl)-1,9-dimethyl-8-(3-methyl-2-butenyl)- |
| 2-chloro-3,7-dihydroxy-4-(hydroxymethyl)-1,9-dimethyl-8-(3-methylbut-2-en-1-yl)-11H-dibenzo[b,e][1,4]dioxepin-11-one |
| UNII-AB983U35T0 |
| SCHEMBL17975282 |
| DTXSID10218573 |
| MFCD08274585 |
| AKOS030213205 |
| BS-1394 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | + | 0.6600 | 66.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5933 | 59.33% |
| OATP2B1 inhibitior | - | 0.7171 | 71.71% |
| OATP1B1 inhibitior | - | 0.3290 | 32.90% |
| OATP1B3 inhibitior | + | 0.8807 | 88.07% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7675 | 76.75% |
| P-glycoprotein inhibitior | - | 0.6509 | 65.09% |
| P-glycoprotein substrate | - | 0.8869 | 88.69% |
| CYP3A4 substrate | + | 0.5730 | 57.30% |
| CYP2C9 substrate | - | 0.5815 | 58.15% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.9084 | 90.84% |
| CYP2C9 inhibition | + | 0.5102 | 51.02% |
| CYP2C19 inhibition | + | 0.5136 | 51.36% |
| CYP2D6 inhibition | - | 0.7896 | 78.96% |
| CYP1A2 inhibition | - | 0.5890 | 58.90% |
| CYP2C8 inhibition | + | 0.5821 | 58.21% |
| CYP inhibitory promiscuity | + | 0.6021 | 60.21% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8738 | 87.38% |
| Carcinogenicity (trinary) | Non-required | 0.6222 | 62.22% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.4804 | 48.04% |
| Skin irritation | - | 0.7235 | 72.35% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | + | 0.5377 | 53.77% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7272 | 72.72% |
| Micronuclear | - | 0.5767 | 57.67% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7539 | 75.39% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7674 | 76.74% |
| Acute Oral Toxicity (c) | III | 0.4900 | 49.00% |
| Estrogen receptor binding | + | 0.9589 | 95.89% |
| Androgen receptor binding | + | 0.6397 | 63.97% |
| Thyroid receptor binding | + | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | + | 0.8549 | 85.49% |
| Aromatase binding | + | 0.6562 | 65.62% |
| PPAR gamma | + | 0.8502 | 85.02% |
| Honey bee toxicity | - | 0.9046 | 90.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.90% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.68% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.01% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.61% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.15% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.19% | 89.34% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.10% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.90% | 99.15% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.06% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.01% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.00% | 91.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.19% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.17% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 152840 |
| LOTUS | LTS0213189 |
| wikiData | Q27273841 |