(5,12,18-Trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate
| Internal ID | c03ffa26-5ef6-4314-92db-e0ad04f12d00 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (5,12,18-trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H22O8/c1-10-7-15-14(17(31)8-10)9-18-21-20(15)27(34)24-22(23(21)28(11(2)35-18)36-12(3)29)26(33)19-13(25(24)32)5-4-6-16(19)30/h4-8,11,18,28,30-31,34H,9H2,1-3H3 |
| InChI Key | HTMHRMTVLWOVAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H22O8 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5,12,18-Trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f9cbb880-8585-11ee-9d8d-9b50f6feeb75.jpg "2D Structure of (5,12,18-Trihydroxy-16,23-dimethyl-3,10-dioxo-22-oxahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1,4(9),5,7,11,13(25),14(19),15,17-nonaen-24-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9106 | 91.06% |
| Caco-2 | - | 0.6230 | 62.30% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7246 | 72.46% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.8706 | 87.06% |
| OATP1B3 inhibitior | + | 0.8046 | 80.46% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein inhibitior | + | 0.6864 | 68.64% |
| P-glycoprotein substrate | + | 0.5726 | 57.26% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | + | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8619 | 86.19% |
| CYP3A4 inhibition | - | 0.9589 | 95.89% |
| CYP2C9 inhibition | - | 0.8641 | 86.41% |
| CYP2C19 inhibition | - | 0.9279 | 92.79% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | + | 0.6229 | 62.29% |
| CYP2C8 inhibition | - | 0.5670 | 56.70% |
| CYP inhibitory promiscuity | - | 0.8974 | 89.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6196 | 61.96% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8393 | 83.93% |
| Skin irritation | - | 0.7976 | 79.76% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | + | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6777 | 67.77% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9056 | 90.56% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6476 | 64.76% |
| Acute Oral Toxicity (c) | III | 0.4885 | 48.85% |
| Estrogen receptor binding | + | 0.8595 | 85.95% |
| Androgen receptor binding | + | 0.7410 | 74.10% |
| Thyroid receptor binding | - | 0.5637 | 56.37% |
| Glucocorticoid receptor binding | + | 0.8282 | 82.82% |
| Aromatase binding | - | 0.5153 | 51.53% |
| PPAR gamma | + | 0.7398 | 73.98% |
| Honey bee toxicity | - | 0.8155 | 81.55% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9532 | 95.32% |
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 | 99.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.27% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.40% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.35% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.82% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.80% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.64% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.04% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.36% | 91.19% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.89% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.98% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.60% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.81% | 92.94% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.42% | 95.64% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.57% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.62% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.34% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.23% | 97.21% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.81% | 91.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.35% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.27% | 99.15% |
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 | 162815471 |
| LOTUS | LTS0039151 |
| wikiData | Q104168383 |