(5Z)-3-[2-[(4R,5S)-5-acetyl-2-[(3E,5E,7R)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,5-dihydroxy-3-oxocyclopenten-1-yl]-4,5-dihydroxyphenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one
| Internal ID | 8cf4db38-3f9c-437e-a3e1-f705bd52324b |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | (5Z)-3-[2-[(4R,5S)-5-acetyl-2-[(3E,5E,7R)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,5-dihydroxy-3-oxocyclopenten-1-yl]-4,5-dihydroxyphenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H34O12/c1-5-16(2)10-17(3)6-8-20(37)13-23-30(35(46,18(4)36)33(44)31(23)42)22-15-27(41)26(40)14-21(22)29-32(43)28(47-34(29)45)12-19-7-9-24(38)25(39)11-19/h6-12,14-16,33,38-41,43-44,46H,5,13H2,1-4H3/b8-6+,17-10+,28-12-/t16-,33+,35+/m1/s1 |
| InChI Key | KFMTUTLQSGURRM-KJENVMFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H34O12 |
| Molecular Weight | 646.60 g/mol |
| Exact Mass | 646.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (5Z)-3-[2-[(4R,5S)-5-acetyl-2-[(3E,5E,7R)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,5-dihydroxy-3-oxocyclopenten-1-yl]-4,5-dihydroxyphenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/b3860a40-86fb-11ee-a4ea-9dcc02ac4d20.jpg "2D Structure of (5Z)-3-[2-[(4R,5S)-5-acetyl-2-[(3E,5E,7R)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,5-dihydroxy-3-oxocyclopenten-1-yl]-4,5-dihydroxyphenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9553 | 95.53% |
| Caco-2 | - | 0.8712 | 87.12% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7740 | 77.40% |
| OATP2B1 inhibitior | + | 0.5706 | 57.06% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.9001 | 90.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9840 | 98.40% |
| P-glycoprotein inhibitior | + | 0.7734 | 77.34% |
| P-glycoprotein substrate | + | 0.5226 | 52.26% |
| CYP3A4 substrate | + | 0.6789 | 67.89% |
| 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 | + | 0.6371 | 63.71% |
| 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 | - | 0.9089 | 90.89% |
| Skin irritation | - | 0.7489 | 74.89% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7398 | 73.98% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| 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 | - | 0.6830 | 68.30% |
| Acute Oral Toxicity (c) | III | 0.4736 | 47.36% |
| Estrogen receptor binding | + | 0.8094 | 80.94% |
| Androgen receptor binding | + | 0.7210 | 72.10% |
| Thyroid receptor binding | + | 0.5402 | 54.02% |
| Glucocorticoid receptor binding | + | 0.7768 | 77.68% |
| Aromatase binding | + | 0.5375 | 53.75% |
| PPAR gamma | + | 0.7036 | 70.36% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 | 99.28% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.80% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.13% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.11% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.32% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.83% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.58% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.69% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.76% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.63% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.34% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.06% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.82% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.11% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.03% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.47% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.32% | 85.14% |
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 | 163189176 |
| LOTUS | LTS0172486 |
| wikiData | Q105140472 |