(4aS,6aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthene-9,10-diol
| Internal ID | 578b501e-b579-443d-87e6-ff36b0a12f4e |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (4aS,6aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthene-9,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27ClO3/c1-19(2)7-5-8-20(3)15(19)6-9-21(4)16(20)10-12-14(25-21)11-13(23)18(24)17(12)22/h10-11,15,23-24H,5-9H2,1-4H3/t15-,20-,21-/m0/s1 |
| InChI Key | OQPMTQAYYDQSBV-JHVJFLLYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H27ClO3 |
| Molecular Weight | 362.90 g/mol |
| Exact Mass | 362.1648724 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4aS,6aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthene-9,10-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4as6as12bs-11-chloro-446a12b-tetramethyl-1234a56-hexahydrobenzoaxanthene-910-diol.jpg "2D Structure of (4aS,6aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthene-9,10-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.7212 | 72.12% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7558 | 75.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6244 | 62.44% |
| P-glycoprotein inhibitior | - | 0.7786 | 77.86% |
| P-glycoprotein substrate | - | 0.8439 | 84.39% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7071 | 70.71% |
| CYP3A4 inhibition | - | 0.9340 | 93.40% |
| CYP2C9 inhibition | - | 0.6462 | 64.62% |
| CYP2C19 inhibition | - | 0.6287 | 62.87% |
| CYP2D6 inhibition | - | 0.8531 | 85.31% |
| CYP1A2 inhibition | - | 0.5489 | 54.89% |
| CYP2C8 inhibition | + | 0.7171 | 71.71% |
| CYP inhibitory promiscuity | - | 0.6273 | 62.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8410 | 84.10% |
| Carcinogenicity (trinary) | Non-required | 0.5952 | 59.52% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8402 | 84.02% |
| Skin irritation | - | 0.6922 | 69.22% |
| Skin corrosion | - | 0.9155 | 91.55% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4195 | 41.95% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5529 | 55.29% |
| skin sensitisation | - | 0.7327 | 73.27% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6796 | 67.96% |
| Acute Oral Toxicity (c) | III | 0.4956 | 49.56% |
| Estrogen receptor binding | + | 0.9041 | 90.41% |
| Androgen receptor binding | + | 0.7180 | 71.80% |
| Thyroid receptor binding | + | 0.8396 | 83.96% |
| Glucocorticoid receptor binding | + | 0.8200 | 82.00% |
| Aromatase binding | + | 0.9079 | 90.79% |
| PPAR gamma | + | 0.8460 | 84.60% |
| Honey bee toxicity | - | 0.9285 | 92.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 99.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.64% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.36% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.72% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.87% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.53% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.20% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.94% | 93.99% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 83.87% | 91.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.72% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.14% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.96% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.51% | 90.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.28% | 95.50% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.55% | 86.00% |
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 | 10498908 |
| LOTUS | LTS0154016 |
| wikiData | Q105197079 |