[2a,7-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
| Internal ID | 5fde0d9d-17c3-493d-a59c-7d86ae839c09 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [2a,7-dihydroxy-3-(hydroxymethyl)-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/C24H31ClO7/c1-11-17(14(27)7-15(31-5)19(11)25)21(29)32-16-9-23(4)18-12(8-22(2,3)20(18)28)6-13(10-26)24(16,23)30/h6-7,12,16,18,20,26-28,30H,8-10H2,1-5H3 |
| InChI Key | UMEBHTBMSZKYQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H31ClO7 |
| Molecular Weight | 466.90 g/mol |
| Exact Mass | 466.1758310 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [2a,7-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/01ab3420-83b7-11ee-86c2-514d86f85597.jpg "2D Structure of [2a,7-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.6316 | 63.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7961 | 79.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8194 | 81.94% |
| OATP1B3 inhibitior | + | 0.8340 | 83.40% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8561 | 85.61% |
| P-glycoprotein inhibitior | - | 0.5279 | 52.79% |
| P-glycoprotein substrate | - | 0.5327 | 53.27% |
| CYP3A4 substrate | + | 0.7016 | 70.16% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.7711 | 77.11% |
| CYP2C9 inhibition | - | 0.5880 | 58.80% |
| CYP2C19 inhibition | - | 0.6589 | 65.89% |
| CYP2D6 inhibition | - | 0.8799 | 87.99% |
| CYP1A2 inhibition | - | 0.5401 | 54.01% |
| CYP2C8 inhibition | + | 0.6592 | 65.92% |
| CYP inhibitory promiscuity | + | 0.5766 | 57.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8849 | 88.49% |
| Carcinogenicity (trinary) | Non-required | 0.5810 | 58.10% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.7267 | 72.67% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5908 | 59.08% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5893 | 58.93% |
| skin sensitisation | - | 0.7887 | 78.87% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6029 | 60.29% |
| Acute Oral Toxicity (c) | III | 0.5867 | 58.67% |
| Estrogen receptor binding | + | 0.8121 | 81.21% |
| Androgen receptor binding | + | 0.6943 | 69.43% |
| Thyroid receptor binding | + | 0.6789 | 67.89% |
| Glucocorticoid receptor binding | + | 0.7606 | 76.06% |
| Aromatase binding | + | 0.8179 | 81.79% |
| PPAR gamma | + | 0.6446 | 64.46% |
| Honey bee toxicity | - | 0.8055 | 80.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 98.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.19% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.96% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.21% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.58% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.77% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.31% | 96.90% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.48% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.80% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.36% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.35% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.35% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.36% | 92.62% |
| CHEMBL3194 | P02766 | Transthyretin | 80.15% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 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 | 76046927 |
| LOTUS | LTS0239222 |
| wikiData | Q104198369 |