Peribysin F
| Internal ID | e3e51066-8826-4e87-98a2-7f956b9a685d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (1S,2R,3S,4aR,8S,8aR)-2-(3-hydroxyprop-1-en-2-yl)-8,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalene-1,2,3-triol |
| SMILES (Canonical) | CC1CCCC2C1(C(C(C(C2)O)(C(=C)CO)O)O)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1([C@@H]([C@]([C@H](C2)O)(C(=C)CO)O)O)C |
| InChI | InChI=1S/C15H26O4/c1-9-5-4-6-11-7-12(17)15(19,10(2)8-16)13(18)14(9,11)3/h9,11-13,16-19H,2,4-8H2,1,3H3/t9-,11+,12-,13-,14+,15+/m0/s1 |
| InChI Key | RTBNMMDNDLUIDB-VSDVIHSJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O4 |
| Molecular Weight | 270.36 g/mol |
| Exact Mass | 270.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| CHEMBL5194904 |
| (1S,2R,3S,4aR,8S,8aR)-2-(3-hydroxyprop-1-en-2-yl)-8,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalene-1,2,3-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9422 | 94.22% |
| Caco-2 | - | 0.6207 | 62.07% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5683 | 56.83% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9361 | 93.61% |
| OATP1B3 inhibitior | + | 0.8972 | 89.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6176 | 61.76% |
| BSEP inhibitior | - | 0.8877 | 88.77% |
| P-glycoprotein inhibitior | - | 0.9358 | 93.58% |
| P-glycoprotein substrate | - | 0.7221 | 72.21% |
| CYP3A4 substrate | + | 0.5796 | 57.96% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.8335 | 83.35% |
| CYP2C9 inhibition | - | 0.8644 | 86.44% |
| CYP2C19 inhibition | - | 0.8479 | 84.79% |
| CYP2D6 inhibition | - | 0.9173 | 91.73% |
| CYP1A2 inhibition | - | 0.8555 | 85.55% |
| CYP2C8 inhibition | - | 0.8153 | 81.53% |
| CYP inhibitory promiscuity | - | 0.9292 | 92.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7480 | 74.80% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.7640 | 76.40% |
| Skin irritation | - | 0.5929 | 59.29% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.7664 | 76.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5321 | 53.21% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5133 | 51.33% |
| skin sensitisation | - | 0.8354 | 83.54% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5789 | 57.89% |
| Acute Oral Toxicity (c) | III | 0.6699 | 66.99% |
| Estrogen receptor binding | + | 0.6651 | 66.51% |
| Androgen receptor binding | - | 0.6122 | 61.22% |
| Thyroid receptor binding | + | 0.6482 | 64.82% |
| Glucocorticoid receptor binding | + | 0.7710 | 77.10% |
| Aromatase binding | + | 0.5555 | 55.55% |
| PPAR gamma | - | 0.6616 | 66.16% |
| Honey bee toxicity | - | 0.8756 | 87.56% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 |
|---|---|---|---|---|
| CHEMBL206 | P03372 | Estrogen receptor alpha | 94.11% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.73% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.72% | 92.94% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.57% | 98.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.51% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.74% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.51% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.44% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.80% | 97.05% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.82% | 91.49% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.62% | 95.50% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.60% | 95.27% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.26% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.44% | 95.93% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.28% | 98.99% |
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 | 11311753 |
| LOTUS | LTS0265128 |
| wikiData | Q77378329 |