CID 14605233
| Internal ID | 475c04d1-3a5e-4baa-94d6-80f53d8c82c2 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2(11),4(9),5,7,17,20(25),21,23,27-decaene-3,10,15,19,26-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H26O11/c1-13-6-15-23(19(34)7-13)30(38)26-17(28(15)36)10-21(43-5)27-25-18(11-33(2,40)12-22(35)44-32(26)27)29(37)16-8-14(41-3)9-20(42-4)24(16)31(25)39/h6-10,34,40H,11-12H2,1-5H3 |
| InChI Key | WRCORLXOLDLDOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H26O11 |
| Molecular Weight | 598.60 g/mol |
| Exact Mass | 598.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.7287 | 72.87% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6966 | 69.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9709 | 97.09% |
| P-glycoprotein inhibitior | + | 0.8501 | 85.01% |
| P-glycoprotein substrate | - | 0.7355 | 73.55% |
| CYP3A4 substrate | + | 0.6660 | 66.60% |
| CYP2C9 substrate | - | 0.7855 | 78.55% |
| CYP2D6 substrate | - | 0.8672 | 86.72% |
| CYP3A4 inhibition | - | 0.7502 | 75.02% |
| CYP2C9 inhibition | - | 0.7398 | 73.98% |
| CYP2C19 inhibition | - | 0.7767 | 77.67% |
| CYP2D6 inhibition | - | 0.8498 | 84.98% |
| CYP1A2 inhibition | - | 0.6898 | 68.98% |
| CYP2C8 inhibition | + | 0.5693 | 56.93% |
| CYP inhibitory promiscuity | - | 0.7689 | 76.89% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9068 | 90.68% |
| Carcinogenicity (trinary) | Danger | 0.4386 | 43.86% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8432 | 84.32% |
| Skin irritation | - | 0.7620 | 76.20% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | + | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7799 | 77.99% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7805 | 78.05% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8361 | 83.61% |
| Acute Oral Toxicity (c) | III | 0.3819 | 38.19% |
| Estrogen receptor binding | + | 0.7372 | 73.72% |
| Androgen receptor binding | + | 0.6176 | 61.76% |
| Thyroid receptor binding | + | 0.5743 | 57.43% |
| Glucocorticoid receptor binding | + | 0.8565 | 85.65% |
| Aromatase binding | + | 0.7533 | 75.33% |
| PPAR gamma | + | 0.6854 | 68.54% |
| Honey bee toxicity | - | 0.8021 | 80.21% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.06% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.40% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.15% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.75% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.12% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.77% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.75% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.43% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.24% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.55% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.74% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.37% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.19% | 96.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.19% | 97.14% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.04% | 92.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.01% | 96.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.10% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14605233 |
| LOTUS | LTS0007614 |
| wikiData | Q77515369 |