4-[4-[7-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-3,5,10a-trihydroxy-1,4,5,6,8a-pentamethyl-8-oxo-9H-xanthene-2-carbonyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
| Internal ID | 6616f85e-47f3-4135-8f04-56dbae878ff3 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[4-[7-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-3,5,10a-trihydroxy-1,4,5,6,8a-pentamethyl-8-oxo-9H-xanthene-2-carbonyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C64H70O21/c1-23-27(5)46(33(11)51(77-18)40(23)56(67)68)82-59(72)42-25(3)29(7)48(35(13)53(42)79-20)81-58(71)39-31(9)38-22-62(16)55(66)44(37(15)63(17,75)64(62,76)85-50(38)32(10)45(39)65)61(74)84-49-30(8)26(4)43(54(80-21)36(49)14)60(73)83-47-28(6)24(2)41(57(69)70)52(78-19)34(47)12/h65,75-76H,22H2,1-21H3,(H,67,68)(H,69,70) |
| InChI Key | QABMLKAHDGUYFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H70O21 |
| Molecular Weight | 1175.20 g/mol |
| Exact Mass | 1174.44095924 g/mol |
| Topological Polar Surface Area (TPSA) | 304.00 Ų |
| XlogP | 11.00 |
| Atomic LogP (AlogP) | 9.68 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 4-[4-[7-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-3,5,10a-trihydroxy-1,4,5,6,8a-pentamethyl-8-oxo-9H-xanthene-2-carbonyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c7981ca0-80ba-11ee-beca-0b69bb364010.jpg "2D Structure of 4-[4-[7-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-3,5,10a-trihydroxy-1,4,5,6,8a-pentamethyl-8-oxo-9H-xanthene-2-carbonyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9432 | 94.32% |
| Caco-2 | - | 0.8510 | 85.10% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5135 | 51.35% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8067 | 80.67% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6794 | 67.94% |
| P-glycoprotein inhibitior | + | 0.7473 | 74.73% |
| P-glycoprotein substrate | - | 0.6038 | 60.38% |
| CYP3A4 substrate | + | 0.6599 | 65.99% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.8542 | 85.42% |
| CYP2C9 inhibition | - | 0.7273 | 72.73% |
| CYP2C19 inhibition | - | 0.6052 | 60.52% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | + | 0.6755 | 67.55% |
| CYP2C8 inhibition | + | 0.5637 | 56.37% |
| CYP inhibitory promiscuity | - | 0.7872 | 78.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5894 | 58.94% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8944 | 89.44% |
| Skin irritation | - | 0.7144 | 71.44% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4330 | 43.30% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8219 | 82.19% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4936 | 49.36% |
| Acute Oral Toxicity (c) | III | 0.4027 | 40.27% |
| Estrogen receptor binding | + | 0.7155 | 71.55% |
| Androgen receptor binding | + | 0.7321 | 73.21% |
| Thyroid receptor binding | + | 0.6104 | 61.04% |
| Glucocorticoid receptor binding | + | 0.6798 | 67.98% |
| Aromatase binding | + | 0.7189 | 71.89% |
| PPAR gamma | + | 0.7159 | 71.59% |
| Honey bee toxicity | - | 0.7822 | 78.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.20% | 96.77% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.69% | 87.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.01% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.97% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.39% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.30% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.73% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.68% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.45% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.80% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.93% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.42% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.14% | 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 | 163051837 |
| LOTUS | LTS0273666 |
| wikiData | Q104195625 |