(3-Formyl-2a,7-dihydroxy-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 | 1cbc3e04-9aad-4b91-b9d5-0d68c6e313ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | (3-formyl-2a,7-dihydroxy-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) | CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4C3C(C(C4)(C)C)O)C=O)O)C |
| SMILES (Isomeric) | CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4C3C(C(C4)(C)C)O)C=O)O)C |
| InChI | InChI=1S/C24H29ClO7/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/h6-7,10,12,16,18,20,27-28,30H,8-9H2,1-5H3 |
| InChI Key | LNEWYAZEAYTKQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29ClO7 |
| Molecular Weight | 464.90 g/mol |
| Exact Mass | 464.1601810 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3-Formyl-2a,7-dihydroxy-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/2023/11/29027520-85cd-11ee-8398-592f74c13918.jpg "2D Structure of (3-Formyl-2a,7-dihydroxy-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 | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.6433 | 64.33% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8129 | 81.29% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.7897 | 78.97% |
| OATP1B3 inhibitior | + | 0.7918 | 79.18% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9342 | 93.42% |
| P-glycoprotein inhibitior | - | 0.4529 | 45.29% |
| P-glycoprotein substrate | - | 0.5840 | 58.40% |
| CYP3A4 substrate | + | 0.7070 | 70.70% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8568 | 85.68% |
| CYP3A4 inhibition | - | 0.8255 | 82.55% |
| CYP2C9 inhibition | - | 0.6428 | 64.28% |
| CYP2C19 inhibition | - | 0.6549 | 65.49% |
| CYP2D6 inhibition | - | 0.8958 | 89.58% |
| CYP1A2 inhibition | - | 0.5701 | 57.01% |
| CYP2C8 inhibition | + | 0.7169 | 71.69% |
| CYP inhibitory promiscuity | - | 0.6601 | 66.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8612 | 86.12% |
| Carcinogenicity (trinary) | Danger | 0.4405 | 44.05% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.6824 | 68.24% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5907 | 59.07% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7526 | 75.26% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5838 | 58.38% |
| Acute Oral Toxicity (c) | III | 0.4517 | 45.17% |
| Estrogen receptor binding | + | 0.7783 | 77.83% |
| Androgen receptor binding | + | 0.6995 | 69.95% |
| Thyroid receptor binding | + | 0.6840 | 68.40% |
| Glucocorticoid receptor binding | + | 0.8040 | 80.40% |
| Aromatase binding | + | 0.7641 | 76.41% |
| PPAR gamma | + | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.8121 | 81.21% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| 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 | 97.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.97% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 93.05% | 98.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.86% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.78% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 88.67% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.04% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.07% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.25% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.09% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.94% | 96.90% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.40% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.21% | 97.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.97% | 90.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.96% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 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 | 76046710 |
| LOTUS | LTS0033720 |
| wikiData | Q105154294 |