Polyrhacitide B
| Internal ID | b9bf6ff6-0d93-44c8-ace1-14a977616654 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (1R,5S,7R)-7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H36O6/c1-2-3-4-5-6-7-14(21)8-15(22)9-16(23)10-17-11-18-12-19(25-17)13-20(24)26-18/h14-19,21-23H,2-13H2,1H3/t14-,15-,16-,17-,18-,19+/m1/s1 |
| InChI Key | JUGNVZAVZDAHMJ-UPGMHYFXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H36O6 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| Q43035170 |
| 1017280-25-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9118 | 91.18% |
| Caco-2 | - | 0.7013 | 70.13% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5570 | 55.70% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.9054 | 90.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6660 | 66.60% |
| P-glycoprotein inhibitior | - | 0.7801 | 78.01% |
| P-glycoprotein substrate | + | 0.5138 | 51.38% |
| CYP3A4 substrate | + | 0.5690 | 56.90% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8481 | 84.81% |
| CYP3A4 inhibition | + | 0.5239 | 52.39% |
| CYP2C9 inhibition | - | 0.9231 | 92.31% |
| CYP2C19 inhibition | - | 0.8440 | 84.40% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.7940 | 79.40% |
| CYP2C8 inhibition | - | 0.8718 | 87.18% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7008 | 70.08% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.6243 | 62.43% |
| Skin irritation | - | 0.6420 | 64.20% |
| Skin corrosion | - | 0.8797 | 87.97% |
| Ames mutagenesis | - | 0.7483 | 74.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6364 | 63.64% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5461 | 54.61% |
| skin sensitisation | - | 0.8723 | 87.23% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7464 | 74.64% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5186 | 51.86% |
| Acute Oral Toxicity (c) | III | 0.6144 | 61.44% |
| Estrogen receptor binding | + | 0.5793 | 57.93% |
| Androgen receptor binding | - | 0.6818 | 68.18% |
| Thyroid receptor binding | + | 0.6464 | 64.64% |
| Glucocorticoid receptor binding | + | 0.5664 | 56.64% |
| Aromatase binding | - | 0.4949 | 49.49% |
| PPAR gamma | + | 0.6484 | 64.84% |
| Honey bee toxicity | - | 0.9306 | 93.06% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6506 | 65.06% |
| Fish aquatic toxicity | + | 0.8746 | 87.46% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.38% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.53% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.06% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.06% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.61% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.25% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.47% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.27% | 98.03% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.13% | 85.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.81% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.17% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.99% | 90.71% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 85.48% | 94.55% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.32% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.00% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.77% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.40% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.41% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.71% | 92.08% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.69% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.12% | 93.99% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.01% | 96.47% |
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 | 101865678 |
| LOTUS | LTS0185557 |
| wikiData | Q43035170 |