1,3,14,15,26-Pentahydroxy-21-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-2(11),3,7,9,15,18(23),20,25-octaene-5,17,19,22,24-pentone
| Internal ID | 8fdb458a-39e6-49fa-9aaf-a26289dfd72d |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,3,14,15,26-pentahydroxy-21-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-2(11),3,7,9,15,18(23),20,25-octaene-5,17,19,22,24-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H18O12/c1-8-5-10-6-9-3-4-26(36)23(33)16-17(24(34)27(26,37)18(9)22(32)13(10)25(35)39-8)21(31)15-14(20(16)30)11(28)7-12(38-2)19(15)29/h5-7,32-34,36-37H,3-4H2,1-2H3 |
| InChI Key | RIDFNHJMBSRPNA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H18O12 |
| Molecular Weight | 534.40 g/mol |
| Exact Mass | 534.07982601 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | -2.23 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,3,14,15,26-Pentahydroxy-21-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-2(11),3,7,9,15,18(23),20,25-octaene-5,17,19,22,24-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/f181f800-8007-11ee-99a1-1d96bdc94fc1.jpg "2D Structure of 1,3,14,15,26-Pentahydroxy-21-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-2(11),3,7,9,15,18(23),20,25-octaene-5,17,19,22,24-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8357 | 83.57% |
| Caco-2 | - | 0.8382 | 83.82% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6208 | 62.08% |
| OATP2B1 inhibitior | - | 0.5593 | 55.93% |
| OATP1B1 inhibitior | + | 0.8968 | 89.68% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8141 | 81.41% |
| BSEP inhibitior | + | 0.6257 | 62.57% |
| P-glycoprotein inhibitior | + | 0.5881 | 58.81% |
| P-glycoprotein substrate | + | 0.5459 | 54.59% |
| CYP3A4 substrate | + | 0.6723 | 67.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8919 | 89.19% |
| CYP3A4 inhibition | - | 0.8339 | 83.39% |
| CYP2C9 inhibition | - | 0.7492 | 74.92% |
| CYP2C19 inhibition | - | 0.7074 | 70.74% |
| CYP2D6 inhibition | - | 0.7622 | 76.22% |
| CYP1A2 inhibition | - | 0.5991 | 59.91% |
| CYP2C8 inhibition | + | 0.5637 | 56.37% |
| CYP inhibitory promiscuity | - | 0.8859 | 88.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5412 | 54.12% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8299 | 82.99% |
| Skin irritation | - | 0.7127 | 71.27% |
| Skin corrosion | - | 0.9111 | 91.11% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6943 | 69.43% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.8144 | 81.44% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6052 | 60.52% |
| Acute Oral Toxicity (c) | I | 0.3623 | 36.23% |
| Estrogen receptor binding | + | 0.8054 | 80.54% |
| Androgen receptor binding | + | 0.7129 | 71.29% |
| Thyroid receptor binding | - | 0.5937 | 59.37% |
| Glucocorticoid receptor binding | + | 0.7785 | 77.85% |
| Aromatase binding | + | 0.7043 | 70.43% |
| PPAR gamma | + | 0.7460 | 74.60% |
| Honey bee toxicity | - | 0.7964 | 79.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9347 | 93.47% |
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 | 98.29% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.43% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.39% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.74% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.95% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.03% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.07% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.52% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.49% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.64% | 89.63% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.42% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.17% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.71% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.98% | 85.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.86% | 96.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.86% | 94.42% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.22% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816742 |
| LOTUS | LTS0002273 |
| wikiData | Q104196620 |