3beta-hydroxy-6-O-acetylpereniporin A
| Internal ID | 2c6bdbc5-58e0-4422-989f-788feecf5170 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1R,5R,5aS,7S,9aS,9bS)-1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O6/c1-9(18)23-11-7-10-8-22-14(20)17(10,21)16(4)6-5-12(19)15(2,3)13(11)16/h7,11-14,19-21H,5-6,8H2,1-4H3/t11-,12+,13+,14-,16+,17+/m1/s1 |
| InChI Key | CUPLMGKGSLIRNY-FKKJATDVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O6 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 3beta-hydroxy-6-O-acetylpereniporin A |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.5653 | 56.53% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8484 | 84.84% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9025 | 90.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8671 | 86.71% |
| P-glycoprotein inhibitior | - | 0.8777 | 87.77% |
| P-glycoprotein substrate | - | 0.8002 | 80.02% |
| CYP3A4 substrate | + | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8740 | 87.40% |
| CYP3A4 inhibition | - | 0.8511 | 85.11% |
| CYP2C9 inhibition | - | 0.6822 | 68.22% |
| CYP2C19 inhibition | - | 0.8377 | 83.77% |
| CYP2D6 inhibition | - | 0.9123 | 91.23% |
| CYP1A2 inhibition | - | 0.6691 | 66.91% |
| CYP2C8 inhibition | - | 0.6200 | 62.00% |
| CYP inhibitory promiscuity | - | 0.9002 | 90.02% |
| UGT catelyzed | - | 0.7638 | 76.38% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5046 | 50.46% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9575 | 95.75% |
| Skin irritation | + | 0.5265 | 52.65% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7108 | 71.08% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5365 | 53.65% |
| skin sensitisation | - | 0.8535 | 85.35% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5822 | 58.22% |
| Acute Oral Toxicity (c) | III | 0.4675 | 46.75% |
| Estrogen receptor binding | + | 0.7167 | 71.67% |
| Androgen receptor binding | + | 0.6123 | 61.23% |
| Thyroid receptor binding | + | 0.6691 | 66.91% |
| Glucocorticoid receptor binding | + | 0.5753 | 57.53% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7136 | 71.36% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5095 | 50.95% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.38% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.84% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.89% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.81% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.58% | 97.28% |
| CHEMBL5028 | O14672 | ADAM10 | 81.70% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.47% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.72% | 92.94% |
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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| PubChem | 139590032 |
| LOTUS | LTS0251273 |
| wikiData | Q104970405 |