(9,17-Dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl) acetate
| Internal ID | c875ab9d-c868-47e6-996d-2c2185e86ea1 |
| Taxonomy | Benzenoids > Perylenequinones |
| IUPAC Name | (9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H24O10/c1-10-7-12-17-22-18(26(34)29(12)38-5)13(32)8-15(36-3)20(22)21-16(37-4)9-14(33)19-24(21)23(17)25(28(10)40-11(2)31)30(39-6)27(19)35/h8-9,34-35H,7H2,1-6H3 |
| InChI Key | QPQNBGHSICMGOP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H24O10 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| NSC-635471 |
| (dihydroxy-tetramethoxy-methyl-dioxo-[?]yl) acetate |
| 6,11-Dihydroxy-4,8,9,13-tetramethoxy-2-methyl-5,12-dioxo-5,12-dihydro-1H-cyclohepta[ghi]perylen-3-yl acetate |
![2D Structure of (9,17-Dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f06ce060-857f-11ee-a510-b7e2c3e5c494.jpg "2D Structure of (9,17-Dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9766 | 97.66% |
| Caco-2 | + | 0.5816 | 58.16% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6330 | 63.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9016 | 90.16% |
| OATP1B3 inhibitior | + | 0.8433 | 84.33% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8703 | 87.03% |
| P-glycoprotein inhibitior | + | 0.6848 | 68.48% |
| P-glycoprotein substrate | - | 0.7644 | 76.44% |
| CYP3A4 substrate | + | 0.5851 | 58.51% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | - | 0.8423 | 84.23% |
| CYP2C9 inhibition | - | 0.5755 | 57.55% |
| CYP2C19 inhibition | - | 0.5844 | 58.44% |
| CYP2D6 inhibition | - | 0.8119 | 81.19% |
| CYP1A2 inhibition | + | 0.6088 | 60.88% |
| CYP2C8 inhibition | + | 0.5509 | 55.09% |
| CYP inhibitory promiscuity | - | 0.5695 | 56.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9306 | 93.06% |
| Carcinogenicity (trinary) | Non-required | 0.4960 | 49.60% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.6315 | 63.15% |
| Skin irritation | - | 0.7385 | 73.85% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5960 | 59.60% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7901 | 79.01% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6260 | 62.60% |
| Acute Oral Toxicity (c) | II | 0.3760 | 37.60% |
| Estrogen receptor binding | + | 0.8030 | 80.30% |
| Androgen receptor binding | - | 0.5266 | 52.66% |
| Thyroid receptor binding | - | 0.5198 | 51.98% |
| Glucocorticoid receptor binding | + | 0.7200 | 72.00% |
| Aromatase binding | - | 0.5745 | 57.45% |
| PPAR gamma | + | 0.7196 | 71.96% |
| Honey bee toxicity | - | 0.8264 | 82.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.45% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.16% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.83% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.83% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.28% | 98.75% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.07% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.80% | 96.09% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.42% | 91.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.69% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.41% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.37% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.87% | 94.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.52% | 98.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.98% | 95.50% |
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 | 366744 |
| LOTUS | LTS0165485 |
| wikiData | Q105225536 |