15-Oxopuupehenol
| Internal ID | 4608024b-c526-45ba-adba-1c00cb0e84b3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (4aS,6aS,12aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2C(=O)C4=CC(=C(C=C4O3)O)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C(=O)C4=CC(=C(C=C4O3)O)O)C)(C)C |
| InChI | InChI=1S/C21H28O4/c1-19(2)7-5-8-20(3)16(19)6-9-21(4)18(20)17(24)12-10-13(22)14(23)11-15(12)25-21/h10-11,16,18,22-23H,5-9H2,1-4H3/t16-,18+,20-,21-/m0/s1 |
| InChI Key | UVKYMKMZOUXEAN-OFCAXSSNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O4 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (4aS,6aS,12aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one |
| (4aS,6aS,12aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo(a)xanthen-12-one |
| RefChem:78872 |
| (-)-15-oxopuupehenol |
| (4aS,6aS,12aR,12bS)-9,10-Dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4,4a,5,6,6a,12a,12b-decahydro-benzo[!]xanthen-12-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | + | 0.7009 | 70.09% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8013 | 80.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8640 | 86.40% |
| OATP1B3 inhibitior | + | 0.9744 | 97.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7227 | 72.27% |
| P-glycoprotein inhibitior | - | 0.7893 | 78.93% |
| P-glycoprotein substrate | - | 0.9187 | 91.87% |
| CYP3A4 substrate | + | 0.6254 | 62.54% |
| CYP2C9 substrate | - | 0.5725 | 57.25% |
| CYP2D6 substrate | - | 0.7605 | 76.05% |
| CYP3A4 inhibition | - | 0.8604 | 86.04% |
| CYP2C9 inhibition | - | 0.9305 | 93.05% |
| CYP2C19 inhibition | - | 0.8887 | 88.87% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | + | 0.8107 | 81.07% |
| CYP2C8 inhibition | - | 0.6046 | 60.46% |
| CYP inhibitory promiscuity | - | 0.9610 | 96.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7181 | 71.81% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8096 | 80.96% |
| Skin irritation | - | 0.6590 | 65.90% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4013 | 40.13% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6334 | 63.34% |
| skin sensitisation | - | 0.8129 | 81.29% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6419 | 64.19% |
| Acute Oral Toxicity (c) | III | 0.6467 | 64.67% |
| Estrogen receptor binding | + | 0.8928 | 89.28% |
| Androgen receptor binding | + | 0.5829 | 58.29% |
| Thyroid receptor binding | + | 0.7674 | 76.74% |
| Glucocorticoid receptor binding | + | 0.8818 | 88.18% |
| Aromatase binding | + | 0.8546 | 85.46% |
| PPAR gamma | + | 0.6868 | 68.68% |
| Honey bee toxicity | - | 0.8990 | 89.90% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 | 99.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.72% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.36% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.98% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.87% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.43% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.66% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.99% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.74% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.50% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.71% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.89% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.71% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.44% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.00% | 86.33% |
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 | 460086 |
| LOTUS | LTS0246250 |
| wikiData | Q105279935 |