Peribysin O
| Internal ID | 4d10c57c-6eaa-4aae-9824-e44bd99db3c4 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1R,2S,4S,8S,9R,10S,14S)-1,14-dimethyl-5-methylidene-3,7-dioxatetracyclo[8.4.0.02,4.04,8]tetradecane-8,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-8-5-4-6-10-11(16)15(17)14(9(2)7-18-15)12(19-14)13(8,10)3/h8,10-12,16-17H,2,4-7H2,1,3H3/t8-,10+,11+,12-,13+,14-,15-/m0/s1 |
| InChI Key | XBYVTWDUPVAIFW-QYAMTGGCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1R,2S,4S,8S,9R,10S,14S)-1,14-dimethyl-5-methylidene-3,7-dioxatetracyclo[8.4.0.02,4.04,8]tetradecane-8,9-diol |
| (1R,2S,4S,8S,9R,10S,14S)-1,14-dimethyl-5-methylidene-3,7-dioxatetracyclo(8.4.0.02,4.04,8)tetradecane-8,9-diol |
| RefChem:171727 |
| CHEBI:223707 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9392 | 93.92% |
| Caco-2 | + | 0.5228 | 52.28% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6166 | 61.66% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9258 | 92.58% |
| P-glycoprotein inhibitior | - | 0.9335 | 93.35% |
| P-glycoprotein substrate | - | 0.8221 | 82.21% |
| CYP3A4 substrate | + | 0.5889 | 58.89% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8079 | 80.79% |
| CYP3A4 inhibition | - | 0.8137 | 81.37% |
| CYP2C9 inhibition | - | 0.7320 | 73.20% |
| CYP2C19 inhibition | - | 0.7773 | 77.73% |
| CYP2D6 inhibition | - | 0.8927 | 89.27% |
| CYP1A2 inhibition | - | 0.6427 | 64.27% |
| CYP2C8 inhibition | - | 0.7016 | 70.16% |
| CYP inhibitory promiscuity | - | 0.8485 | 84.85% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5623 | 56.23% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8255 | 82.55% |
| Skin irritation | - | 0.6034 | 60.34% |
| Skin corrosion | - | 0.9134 | 91.34% |
| Ames mutagenesis | - | 0.6064 | 60.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7273 | 72.73% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6458 | 64.58% |
| skin sensitisation | - | 0.7957 | 79.57% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6631 | 66.31% |
| Acute Oral Toxicity (c) | III | 0.3355 | 33.55% |
| Estrogen receptor binding | + | 0.7034 | 70.34% |
| Androgen receptor binding | + | 0.6410 | 64.10% |
| Thyroid receptor binding | + | 0.6485 | 64.85% |
| Glucocorticoid receptor binding | + | 0.8105 | 81.05% |
| Aromatase binding | + | 0.6465 | 64.65% |
| PPAR gamma | - | 0.6039 | 60.39% |
| Honey bee toxicity | - | 0.8588 | 85.88% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.15% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.83% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.44% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.60% | 97.64% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.66% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.03% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.94% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.48% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.19% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.70% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.96% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.31% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 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 | 145720906 |
| LOTUS | LTS0083117 |
| wikiData | Q105324833 |