9-Chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-yltetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione
| Internal ID | cee659e0-dc9b-4409-a237-5628a9aa51b8 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-yltetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H31ClO4/c1-13(2)7-6-8-23(5)19-9-15(14(3)4)12-24(19)17-10-16(27)11-18(28)20(17)21(29)25(23,26)22(24)30/h7,10-11,14-15,19,27-28H,6,8-9,12H2,1-5H3 |
| InChI Key | UOWJKRBYLCVYIT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H31ClO4 |
| Molecular Weight | 431.00 g/mol |
| Exact Mass | 430.1910872 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 9-Chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-yltetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2abf7ee0-83ad-11ee-8cb4-e50d5d36d072.jpg "2D Structure of 9-Chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-yltetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5978 | 59.78% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7661 | 76.61% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.8797 | 87.97% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7498 | 74.98% |
| P-glycoprotein inhibitior | - | 0.6414 | 64.14% |
| P-glycoprotein substrate | - | 0.5401 | 54.01% |
| CYP3A4 substrate | + | 0.6535 | 65.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8217 | 82.17% |
| CYP3A4 inhibition | - | 0.9247 | 92.47% |
| CYP2C9 inhibition | + | 0.5782 | 57.82% |
| CYP2C19 inhibition | - | 0.6982 | 69.82% |
| CYP2D6 inhibition | - | 0.8829 | 88.29% |
| CYP1A2 inhibition | - | 0.5408 | 54.08% |
| CYP2C8 inhibition | + | 0.5553 | 55.53% |
| CYP inhibitory promiscuity | + | 0.5826 | 58.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8261 | 82.61% |
| Carcinogenicity (trinary) | Non-required | 0.6305 | 63.05% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9329 | 93.29% |
| Skin irritation | - | 0.6466 | 64.66% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4437 | 44.37% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7206 | 72.06% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4651 | 46.51% |
| Acute Oral Toxicity (c) | III | 0.4650 | 46.50% |
| Estrogen receptor binding | + | 0.7898 | 78.98% |
| Androgen receptor binding | + | 0.7154 | 71.54% |
| Thyroid receptor binding | + | 0.7419 | 74.19% |
| Glucocorticoid receptor binding | + | 0.8373 | 83.73% |
| Aromatase binding | + | 0.7232 | 72.32% |
| PPAR gamma | + | 0.7859 | 78.59% |
| Honey bee toxicity | - | 0.6916 | 69.16% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 99.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.68% | 94.45% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 96.64% | 96.12% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.51% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 90.95% | 89.76% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.64% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.20% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.19% | 90.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.02% | 95.64% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.96% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.40% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.88% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.64% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.80% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.22% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.27% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
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 | 139585325 |
| LOTUS | LTS0258192 |
| wikiData | Q77420196 |