3-[2-[5-Acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dienyl)-4,5-dihydroxy-3-oxocyclopenten-1-yl]-4,5-dihydroxyphenyl]-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]furan-2-one
| Internal ID | a8c41f40-4855-4531-9130-bc572e7dcdce |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 3-[2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dienyl)-4,5-dihydroxy-3-oxocyclopenten-1-yl]-4,5-dihydroxyphenyl]-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]furan-2-one |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC(=O)CC1=C(C(C(C1=O)O)(C(=O)C)O)C2=CC(=C(C=C2C3=C(C(=CC4=CC=C(C=C4)O)OC3=O)O)O)O |
| SMILES (Isomeric) | CCC(C)C=C(C)C=CC(=O)CC1=C(C(C(C1=O)O)(C(=O)C)O)C2=CC(=C(C=C2C3=C(C(=CC4=CC=C(C=C4)O)OC3=O)O)O)O |
| InChI | InChI=1S/C35H34O11/c1-5-17(2)12-18(3)6-9-22(38)14-25-30(35(45,19(4)36)33(43)31(25)41)24-16-27(40)26(39)15-23(24)29-32(42)28(46-34(29)44)13-20-7-10-21(37)11-8-20/h6-13,15-17,33,37,39-40,42-43,45H,5,14H2,1-4H3 |
| InChI Key | YACYONYLJTYMLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H34O11 |
| Molecular Weight | 630.60 g/mol |
| Exact Mass | 630.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[2-[5-Acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dienyl)-4,5-dihydroxy-3-oxocyclopenten-1-yl]-4,5-dihydroxyphenyl]-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e2e09660-7f22-11ee-b4e0-91a26026c744.jpg "2D Structure of 3-[2-[5-Acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dienyl)-4,5-dihydroxy-3-oxocyclopenten-1-yl]-4,5-dihydroxyphenyl]-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9553 | 95.53% |
| Caco-2 | - | 0.8678 | 86.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7740 | 77.40% |
| OATP2B1 inhibitior | + | 0.5686 | 56.86% |
| OATP1B1 inhibitior | + | 0.8363 | 83.63% |
| OATP1B3 inhibitior | + | 0.9001 | 90.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9835 | 98.35% |
| P-glycoprotein inhibitior | + | 0.7810 | 78.10% |
| P-glycoprotein substrate | + | 0.5622 | 56.22% |
| CYP3A4 substrate | + | 0.6813 | 68.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.5902 | 59.02% |
| CYP2C9 inhibition | + | 0.6667 | 66.67% |
| CYP2C19 inhibition | + | 0.6213 | 62.13% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | - | 0.5775 | 57.75% |
| CYP2C8 inhibition | + | 0.6354 | 63.54% |
| CYP inhibitory promiscuity | + | 0.6781 | 67.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.4100 | 41.00% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9063 | 90.63% |
| Skin irritation | - | 0.7489 | 74.89% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7213 | 72.13% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.7292 | 72.92% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6181 | 61.81% |
| Acute Oral Toxicity (c) | III | 0.4736 | 47.36% |
| Estrogen receptor binding | + | 0.8078 | 80.78% |
| Androgen receptor binding | + | 0.7059 | 70.59% |
| Thyroid receptor binding | + | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | + | 0.7603 | 76.03% |
| Aromatase binding | + | 0.5195 | 51.95% |
| PPAR gamma | + | 0.7192 | 71.92% |
| Honey bee toxicity | - | 0.7725 | 77.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.63% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.78% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.90% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.11% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.17% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.13% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.26% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.09% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.34% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.30% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.12% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.72% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.87% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.62% | 85.14% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.56% | 98.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.89% | 94.73% |
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 | 76180106 |
| LOTUS | LTS0259326 |
| wikiData | Q104201505 |