3-[[6-[15-(2-Carboxyacetyl)oxy-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-6-yl]-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-15-yl]oxy]-3-oxopropanoic acid
| Internal ID | 7e794975-0893-4cb9-a9ce-b150c3d03557 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | 3-[[6-[15-(2-carboxyacetyl)oxy-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-6-yl]-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-15-yl]oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC12C(O1)C(=O)C3=C(C4=C(C=CC(=C4O)C5=C(C6=C(C=C5)OC7(C(C8(C(O8)C(=O)C7=C6O)C)OC(=O)CC(=O)O)C)O)OC3(C2OC(=O)CC(=O)O)C)O |
| SMILES (Isomeric) | CC12C(O1)C(=O)C3=C(C4=C(C=CC(=C4O)C5=C(C6=C(C=C5)OC7(C(C8(C(O8)C(=O)C7=C6O)C)OC(=O)CC(=O)O)C)O)OC3(C2OC(=O)CC(=O)O)C)O |
| InChI | InChI=1S/C36H30O18/c1-33-21(27(47)29-35(3,53-29)31(33)49-17(41)9-15(37)38)25(45)19-13(51-33)7-5-11(23(19)43)12-6-8-14-20(24(12)44)26(46)22-28(48)30-36(4,54-30)32(34(22,2)52-14)50-18(42)10-16(39)40/h5-8,29-32,43-46H,9-10H2,1-4H3,(H,37,38)(H,39,40) |
| InChI Key | TXRNSKPHZNMMMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H30O18 |
| Molecular Weight | 750.60 g/mol |
| Exact Mass | 750.14321410 g/mol |
| Topological Polar Surface Area (TPSA) | 286.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[[6-[15-(2-Carboxyacetyl)oxy-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-6-yl]-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-15-yl]oxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f846e710-8342-11ee-b297-590e9f8381c2.jpg "2D Structure of 3-[[6-[15-(2-Carboxyacetyl)oxy-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-6-yl]-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-15-yl]oxy]-3-oxopropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9519 | 95.19% |
| Caco-2 | - | 0.8520 | 85.20% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6146 | 61.46% |
| OATP2B1 inhibitior | - | 0.7065 | 70.65% |
| OATP1B1 inhibitior | + | 0.8428 | 84.28% |
| OATP1B3 inhibitior | + | 0.8818 | 88.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9656 | 96.56% |
| P-glycoprotein inhibitior | + | 0.7716 | 77.16% |
| P-glycoprotein substrate | - | 0.5974 | 59.74% |
| CYP3A4 substrate | + | 0.6236 | 62.36% |
| CYP2C9 substrate | + | 0.6035 | 60.35% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.6972 | 69.72% |
| CYP2C9 inhibition | - | 0.7612 | 76.12% |
| CYP2C19 inhibition | - | 0.7957 | 79.57% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.9383 | 93.83% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6605 | 66.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4724 | 47.24% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8980 | 89.80% |
| Skin irritation | - | 0.7299 | 72.99% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7190 | 71.90% |
| Micronuclear | + | 0.7518 | 75.18% |
| Hepatotoxicity | + | 0.5806 | 58.06% |
| skin sensitisation | - | 0.7798 | 77.98% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5120 | 51.20% |
| Acute Oral Toxicity (c) | III | 0.3659 | 36.59% |
| Estrogen receptor binding | + | 0.8035 | 80.35% |
| Androgen receptor binding | + | 0.7779 | 77.79% |
| Thyroid receptor binding | + | 0.5995 | 59.95% |
| Glucocorticoid receptor binding | + | 0.7375 | 73.75% |
| Aromatase binding | + | 0.6454 | 64.54% |
| PPAR gamma | + | 0.7613 | 76.13% |
| Honey bee toxicity | - | 0.9157 | 91.57% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6850 | 68.50% |
| Fish aquatic toxicity | + | 0.9769 | 97.69% |
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 | 99.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.90% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.40% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.55% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.68% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.27% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.48% | 95.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.63% | 99.23% |
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 | 162816724 |
| LOTUS | LTS0035406 |
| wikiData | Q104197928 |