Arnamial
| Internal ID | 153bf28c-eb2e-4c68-8f84-ca3488e71c01 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,4S,4aR,7aS,7bR)-3-formyl-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
| SMILES (Canonical) | CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2=C(C(C4C3CC(C4)(C)C)O)C=O)C |
| SMILES (Isomeric) | CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@@H]2C[C@]3(C2=C([C@H]([C@H]4[C@@H]3CC(C4)(C)C)O)C=O)C |
| InChI | InChI=1S/C24H29ClO6/c1-11-18(15(27)6-16(30-5)20(11)25)22(29)31-17-9-24(4)14-8-23(2,3)7-12(14)21(28)13(10-26)19(17)24/h6,10,12,14,17,21,27-28H,7-9H2,1-5H3/t12-,14+,17-,21+,24-/m1/s1 |
| InChI Key | KWJJPEZBNLGOFB-RNNQDMPLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H29ClO6 |
| Molecular Weight | 448.90 g/mol |
| Exact Mass | 448.1652663 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL1078389 |
| [(2R,4S,4aR,7aS,7bR)-3-formyl-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methyl-benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.5432 | 54.32% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8692 | 86.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8264 | 82.64% |
| OATP1B3 inhibitior | - | 0.2319 | 23.19% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8370 | 83.70% |
| P-glycoprotein inhibitior | + | 0.6171 | 61.71% |
| P-glycoprotein substrate | - | 0.6165 | 61.65% |
| CYP3A4 substrate | + | 0.6853 | 68.53% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.8418 | 84.18% |
| CYP2C9 inhibition | - | 0.6377 | 63.77% |
| CYP2C19 inhibition | - | 0.6989 | 69.89% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.5084 | 50.84% |
| CYP2C8 inhibition | + | 0.7024 | 70.24% |
| CYP inhibitory promiscuity | - | 0.7070 | 70.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8556 | 85.56% |
| Carcinogenicity (trinary) | Non-required | 0.4701 | 47.01% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.6474 | 64.74% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4278 | 42.78% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7908 | 79.08% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4702 | 47.02% |
| Acute Oral Toxicity (c) | III | 0.4015 | 40.15% |
| Estrogen receptor binding | + | 0.8336 | 83.36% |
| Androgen receptor binding | + | 0.7276 | 72.76% |
| Thyroid receptor binding | + | 0.6306 | 63.06% |
| Glucocorticoid receptor binding | + | 0.8125 | 81.25% |
| Aromatase binding | + | 0.7314 | 73.14% |
| PPAR gamma | + | 0.6553 | 65.53% |
| Honey bee toxicity | - | 0.7303 | 73.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.44% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.97% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.79% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 90.21% | 90.71% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.78% | 98.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.26% | 91.07% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.63% | 89.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.11% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.69% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.41% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.76% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.41% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.77% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.41% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.29% | 97.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.34% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.33% | 96.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.25% | 96.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.81% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
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 | 44557095 |
| LOTUS | LTS0253013 |
| wikiData | Q105146981 |