[(2R,2aS,4aS,7R,7aS,7bR)-7-acetyloxy-3-(acetyloxymethyl)-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-acetyloxy-4-methoxy-6-methylbenzoate
| Internal ID | 00c88f78-b62a-4603-a17c-b6880030b30e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,2aS,4aS,7R,7aS,7bR)-7-acetyloxy-3-(acetyloxymethyl)-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-acetyloxy-4-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O10/c1-15-9-21(36-8)11-22(38-17(3)32)24(15)27(34)40-23-13-29(7)25-19(12-28(5,6)26(25)39-18(4)33)10-20(30(23,29)35)14-37-16(2)31/h9-11,19,23,25-26,35H,12-14H2,1-8H3/t19-,23-,25-,26-,29-,30+/m1/s1 |
| InChI Key | NLEFIJBOHHFLBG-URULCVFDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H38O10 |
| Molecular Weight | 558.60 g/mol |
| Exact Mass | 558.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(2R,2aS,4aS,7R,7aS,7bR)-7-acetyloxy-3-(acetyloxymethyl)-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-acetyloxy-4-methoxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/49795d30-86fd-11ee-9143-196656ac59f6.jpg "2D Structure of [(2R,2aS,4aS,7R,7aS,7bR)-7-acetyloxy-3-(acetyloxymethyl)-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-acetyloxy-4-methoxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.7329 | 73.29% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8406 | 84.06% |
| OATP2B1 inhibitior | - | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | + | 0.7976 | 79.76% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8114 | 81.14% |
| BSEP inhibitior | + | 0.9895 | 98.95% |
| P-glycoprotein inhibitior | + | 0.8722 | 87.22% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6826 | 68.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8759 | 87.59% |
| CYP3A4 inhibition | - | 0.7525 | 75.25% |
| CYP2C9 inhibition | + | 0.5717 | 57.17% |
| CYP2C19 inhibition | - | 0.5319 | 53.19% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | + | 0.6526 | 65.26% |
| CYP2C8 inhibition | + | 0.7388 | 73.88% |
| CYP inhibitory promiscuity | - | 0.7388 | 73.88% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9720 | 97.20% |
| Carcinogenicity (trinary) | Non-required | 0.6002 | 60.02% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9074 | 90.74% |
| Skin irritation | - | 0.7615 | 76.15% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5925 | 59.25% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5974 | 59.74% |
| skin sensitisation | - | 0.7330 | 73.30% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5380 | 53.80% |
| Acute Oral Toxicity (c) | III | 0.4591 | 45.91% |
| Estrogen receptor binding | + | 0.7713 | 77.13% |
| Androgen receptor binding | + | 0.7548 | 75.48% |
| Thyroid receptor binding | + | 0.5689 | 56.89% |
| Glucocorticoid receptor binding | + | 0.8096 | 80.96% |
| Aromatase binding | + | 0.6711 | 67.11% |
| PPAR gamma | + | 0.7063 | 70.63% |
| Honey bee toxicity | - | 0.6853 | 68.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.55% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 94.00% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.30% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.59% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.06% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.59% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.69% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.81% | 91.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.64% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.19% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.28% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.06% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.16% | 98.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.87% | 97.36% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.24% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.19% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.70% | 93.00% |
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 | 162898096 |
| LOTUS | LTS0071583 |
| wikiData | Q105181298 |