6,23-dichloro-5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione
| Internal ID | 021b1a28-0164-432b-9853-5e365d469692 |
| Taxonomy | Benzenoids > Pyrenes > Benzopyrenes |
| IUPAC Name | 6,23-dichloro-5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H14Cl2O8/c1-5-3-7(33)11-13-9(5)10-6(2)4-8(34)12-14(10)16-15(13)17-19(27(37)23(31)29(39)21(17)25(11)35)20-18(16)22(26(12)36)30(40)24(32)28(20)38/h3-4,33-34,37-40H,1-2H3 |
| InChI Key | LSIBZKFIGHWSFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H14Cl2O8 |
| Molecular Weight | 573.30 g/mol |
| Exact Mass | 572.0065728 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 6.39 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,23-dichloro-5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/959e1cd0-860e-11ee-b359-6792c0eac8e9.jpg "2D Structure of 6,23-dichloro-5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | - | 0.6314 | 63.14% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7282 | 72.82% |
| OATP2B1 inhibitior | + | 0.5777 | 57.77% |
| OATP1B1 inhibitior | + | 0.9142 | 91.42% |
| OATP1B3 inhibitior | + | 0.8576 | 85.76% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6530 | 65.30% |
| P-glycoprotein inhibitior | - | 0.7386 | 73.86% |
| P-glycoprotein substrate | - | 0.9716 | 97.16% |
| CYP3A4 substrate | - | 0.5452 | 54.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8396 | 83.96% |
| CYP3A4 inhibition | - | 0.5959 | 59.59% |
| CYP2C9 inhibition | + | 0.7999 | 79.99% |
| CYP2C19 inhibition | - | 0.5406 | 54.06% |
| CYP2D6 inhibition | - | 0.6492 | 64.92% |
| CYP1A2 inhibition | + | 0.8114 | 81.14% |
| CYP2C8 inhibition | - | 0.8347 | 83.47% |
| CYP inhibitory promiscuity | + | 0.5670 | 56.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7165 | 71.65% |
| Carcinogenicity (trinary) | Non-required | 0.5764 | 57.64% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.5800 | 58.00% |
| Skin irritation | + | 0.5389 | 53.89% |
| Skin corrosion | - | 0.8424 | 84.24% |
| Ames mutagenesis | - | 0.7764 | 77.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6700 | 67.00% |
| Micronuclear | + | 0.7274 | 72.74% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.6320 | 63.20% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5912 | 59.12% |
| Acute Oral Toxicity (c) | III | 0.5062 | 50.62% |
| Estrogen receptor binding | + | 0.8779 | 87.79% |
| Androgen receptor binding | + | 0.6261 | 62.61% |
| Thyroid receptor binding | + | 0.5242 | 52.42% |
| Glucocorticoid receptor binding | + | 0.7523 | 75.23% |
| Aromatase binding | - | 0.5558 | 55.58% |
| PPAR gamma | + | 0.8394 | 83.94% |
| Honey bee toxicity | - | 0.9680 | 96.80% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 96.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.69% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.62% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.29% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.84% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.80% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.75% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.45% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.17% | 91.49% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.75% | 94.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.41% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.89% | 90.71% |
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 | 101921410 |
| LOTUS | LTS0226618 |
| wikiData | Q105156549 |