CID 9885154
| Internal ID | 802f313e-f8fb-4c21-8fd7-2667cd6700c7 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (4aR,6aR,12aS,12bR)-9-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC4=C(O3)C(=O)C(=CC4=O)CO)C)C)C |
| SMILES (Isomeric) | C[C@@]12CCCC([C@H]1CC[C@@]3([C@H]2CC4=C(O3)C(=O)C(=CC4=O)CO)C)(C)C |
| InChI | InChI=1S/C22H30O4/c1-20(2)7-5-8-21(3)16(20)6-9-22(4)17(21)11-14-15(24)10-13(12-23)18(25)19(14)26-22/h10,16-17,23H,5-9,11-12H2,1-4H3/t16-,17+,21-,22-/m1/s1 |
| InChI Key | JJCFWPNMYFMHEH-WOSNLTMFSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (4Ar,6aR,12aS,12bR)-9-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | + | 0.6855 | 68.55% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8249 | 82.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8372 | 83.72% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | + | 0.6119 | 61.19% |
| BSEP inhibitior | - | 0.4633 | 46.33% |
| P-glycoprotein inhibitior | - | 0.5683 | 56.83% |
| P-glycoprotein substrate | - | 0.8558 | 85.58% |
| CYP3A4 substrate | + | 0.6339 | 63.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.6639 | 66.39% |
| CYP2C9 inhibition | - | 0.9059 | 90.59% |
| CYP2C19 inhibition | - | 0.9400 | 94.00% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.7679 | 76.79% |
| CYP2C8 inhibition | - | 0.7080 | 70.80% |
| CYP inhibitory promiscuity | - | 0.9317 | 93.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6573 | 65.73% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.5519 | 55.19% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4303 | 43.03% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6351 | 63.51% |
| skin sensitisation | - | 0.8250 | 82.50% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6374 | 63.74% |
| Acute Oral Toxicity (c) | III | 0.7899 | 78.99% |
| Estrogen receptor binding | + | 0.8416 | 84.16% |
| Androgen receptor binding | + | 0.6691 | 66.91% |
| Thyroid receptor binding | + | 0.6839 | 68.39% |
| Glucocorticoid receptor binding | + | 0.8973 | 89.73% |
| Aromatase binding | + | 0.7321 | 73.21% |
| PPAR gamma | + | 0.8501 | 85.01% |
| Honey bee toxicity | - | 0.9256 | 92.56% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9504 | 95.04% |
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 | 94.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.23% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.23% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.37% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.92% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.52% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.13% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.03% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.65% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.28% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.20% | 96.43% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.17% | 90.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.05% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.67% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.32% | 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 | 9885154 |
| LOTUS | LTS0089327 |
| wikiData | Q77569183 |