4-O-Methylarmillaridin
| Internal ID | 472e6d1c-5ffd-4b45-9da6-53dc7696b9a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,2aS,4aS,7aS,7bR)-3-formyl-2a-methoxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3/t14-,16+,19-,24-,25+/m1/s1 |
| InChI Key | OFHJKWNSOIQOPB-JJYCJAGASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H31ClO6 |
| Molecular Weight | 463.00 g/mol |
| Exact Mass | 462.1809164 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL1762765 |
| DTXSID801098854 |
| 126006-70-0 |
| Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-methoxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester, [2R-(2alpha,2abeta,4aalpha,7aalpha,7bbeta)]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.5258 | 52.58% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8056 | 80.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7990 | 79.90% |
| OATP1B3 inhibitior | + | 0.8253 | 82.53% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9738 | 97.38% |
| P-glycoprotein inhibitior | + | 0.7951 | 79.51% |
| P-glycoprotein substrate | - | 0.6709 | 67.09% |
| CYP3A4 substrate | + | 0.7016 | 70.16% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8578 | 85.78% |
| CYP3A4 inhibition | - | 0.7282 | 72.82% |
| CYP2C9 inhibition | - | 0.7006 | 70.06% |
| CYP2C19 inhibition | - | 0.7293 | 72.93% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | - | 0.6337 | 63.37% |
| CYP2C8 inhibition | + | 0.7506 | 75.06% |
| CYP inhibitory promiscuity | - | 0.8221 | 82.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8469 | 84.69% |
| Carcinogenicity (trinary) | Non-required | 0.4228 | 42.28% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9061 | 90.61% |
| Skin irritation | - | 0.6473 | 64.73% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6899 | 68.99% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5148 | 51.48% |
| skin sensitisation | - | 0.7588 | 75.88% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6156 | 61.56% |
| Acute Oral Toxicity (c) | III | 0.4565 | 45.65% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | + | 0.7142 | 71.42% |
| Thyroid receptor binding | + | 0.7529 | 75.29% |
| Glucocorticoid receptor binding | + | 0.8534 | 85.34% |
| Aromatase binding | + | 0.8118 | 81.18% |
| PPAR gamma | + | 0.6971 | 69.71% |
| Honey bee toxicity | - | 0.8320 | 83.20% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| 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 | 97.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.38% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.41% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 92.21% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.46% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.49% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.42% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.85% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.85% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.58% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.97% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.28% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.91% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.90% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.09% | 98.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.13% | 83.57% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.79% | 90.24% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.70% | 96.00% |
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 | 14466083 |
| LOTUS | LTS0020621 |
| wikiData | Q105191034 |