(+)-(5S,10S)-4'-hydroxymethylcyclozonarone
| Internal ID | acbd4d20-5de3-42af-be98-aa112a01e6e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aS,12bS)-9-(hydroxymethyl)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O3/c1-21(2)7-4-8-22(3)17-11-15-16(9-13(17)5-6-19(21)22)20(25)14(12-23)10-18(15)24/h9-11,19,23H,4-8,12H2,1-3H3/t19-,22+/m0/s1 |
| InChI Key | FTPYFKFDSUGCPB-SIKLNZKXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H26O3 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:227579 |
| (4aS,12bS)-9-(hydroxymethyl)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6407 | 64.07% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8635 | 86.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.8784 | 87.84% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6631 | 66.31% |
| BSEP inhibitior | + | 0.7637 | 76.37% |
| P-glycoprotein inhibitior | - | 0.6699 | 66.99% |
| P-glycoprotein substrate | - | 0.7620 | 76.20% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.6746 | 67.46% |
| CYP2C9 inhibition | + | 0.6434 | 64.34% |
| CYP2C19 inhibition | + | 0.5917 | 59.17% |
| CYP2D6 inhibition | - | 0.8577 | 85.77% |
| CYP1A2 inhibition | + | 0.7201 | 72.01% |
| CYP2C8 inhibition | - | 0.6588 | 65.88% |
| CYP inhibitory promiscuity | - | 0.6343 | 63.43% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6228 | 62.28% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8792 | 87.92% |
| Skin irritation | - | 0.7011 | 70.11% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5247 | 52.47% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.6768 | 67.68% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7726 | 77.26% |
| Acute Oral Toxicity (c) | III | 0.7302 | 73.02% |
| Estrogen receptor binding | + | 0.6962 | 69.62% |
| Androgen receptor binding | + | 0.5301 | 53.01% |
| Thyroid receptor binding | + | 0.6511 | 65.11% |
| Glucocorticoid receptor binding | + | 0.7285 | 72.85% |
| Aromatase binding | + | 0.7261 | 72.61% |
| PPAR gamma | + | 0.8947 | 89.47% |
| Honey bee toxicity | - | 0.8836 | 88.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 | 98.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.51% | 83.82% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.27% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.98% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.71% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.79% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.21% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.88% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.78% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.61% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.77% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.07% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.18% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.13% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24800190 |
| LOTUS | LTS0055403 |
| wikiData | Q77513657 |