3-[2-[(14,16-Dihydroxy-4-methyl-2,10-dioxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl)oxycarbonyl]-4-hydroxy-5-oxo-3-phenylfuran-2-yl]propanoic acid
| Internal ID | 6f309c31-7136-4b31-8d75-741c6d111ac3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 3-[2-[(14,16-dihydroxy-4-methyl-2,10-dioxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl)oxycarbonyl]-4-hydroxy-5-oxo-3-phenylfuran-2-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H30O12/c1-16-6-5-9-21(14-19(31)12-18-13-20(32)15-22(33)24(18)27(37)40-16)41-29(39)30(11-10-23(34)35)25(26(36)28(38)42-30)17-7-3-2-4-8-17/h2-4,7-8,13,15-16,21,32-33,36H,5-6,9-12,14H2,1H3,(H,34,35) |
| InChI Key | UCDWMSCIASSXFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H30O12 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[2-[(14,16-Dihydroxy-4-methyl-2,10-dioxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl)oxycarbonyl]-4-hydroxy-5-oxo-3-phenylfuran-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cbf17740-8535-11ee-8917-833ef9049a6a.jpg "2D Structure of 3-[2-[(14,16-Dihydroxy-4-methyl-2,10-dioxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl)oxycarbonyl]-4-hydroxy-5-oxo-3-phenylfuran-2-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.8542 | 85.42% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8230 | 82.30% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8302 | 83.02% |
| OATP1B3 inhibitior | + | 0.8496 | 84.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9242 | 92.42% |
| P-glycoprotein inhibitior | + | 0.8061 | 80.61% |
| P-glycoprotein substrate | - | 0.5448 | 54.48% |
| CYP3A4 substrate | + | 0.6694 | 66.94% |
| CYP2C9 substrate | + | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8855 | 88.55% |
| CYP3A4 inhibition | - | 0.6480 | 64.80% |
| CYP2C9 inhibition | - | 0.7355 | 73.55% |
| CYP2C19 inhibition | - | 0.8036 | 80.36% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | - | 0.7055 | 70.55% |
| CYP2C8 inhibition | + | 0.8037 | 80.37% |
| CYP inhibitory promiscuity | - | 0.6540 | 65.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4572 | 45.72% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.6591 | 65.91% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5140 | 51.40% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7785 | 77.85% |
| Acute Oral Toxicity (c) | I | 0.4605 | 46.05% |
| Estrogen receptor binding | + | 0.8445 | 84.45% |
| Androgen receptor binding | + | 0.7819 | 78.19% |
| Thyroid receptor binding | - | 0.6181 | 61.81% |
| Glucocorticoid receptor binding | + | 0.7415 | 74.15% |
| Aromatase binding | + | 0.5204 | 52.04% |
| PPAR gamma | + | 0.6388 | 63.88% |
| Honey bee toxicity | - | 0.8284 | 82.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 99.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.63% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.03% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.37% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.28% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.50% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.30% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.16% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.16% | 99.15% |
| CHEMBL5028 | O14672 | ADAM10 | 83.29% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.10% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.70% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.26% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.63% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.55% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.10% | 91.19% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.78% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 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 | 162815370 |
| LOTUS | LTS0146549 |
| wikiData | Q104198043 |