Penicitide B
| Internal ID | a78b5f8b-68b8-4078-909e-61f90327d9aa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4S,6S)-6-[(10R)-7,10-dihydroxy-5,7-dimethylundecyl]-4-hydroxyoxan-2-one |
| SMILES (Canonical) | CC(CCCCC1CC(CC(=O)O1)O)CC(C)(CCC(C)O)O |
| SMILES (Isomeric) | C[C@H](CCC(C)(CC(C)CCCC[C@H]1C[C@@H](CC(=O)O1)O)O)O |
| InChI | InChI=1S/C18H34O5/c1-13(12-18(3,22)9-8-14(2)19)6-4-5-7-16-10-15(20)11-17(21)23-16/h13-16,19-20,22H,4-12H2,1-3H3/t13?,14-,15+,16+,18?/m1/s1 |
| InChI Key | VOOPCCURDRUEPN-PLQZLIEUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H34O5 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8998 | 89.98% |
| Caco-2 | + | 0.5208 | 52.08% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8063 | 80.63% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9118 | 91.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7501 | 75.01% |
| P-glycoprotein inhibitior | - | 0.8282 | 82.82% |
| P-glycoprotein substrate | + | 0.5430 | 54.30% |
| CYP3A4 substrate | + | 0.5904 | 59.04% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.8306 | 83.06% |
| CYP2C9 inhibition | - | 0.8681 | 86.81% |
| CYP2C19 inhibition | - | 0.8901 | 89.01% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.8590 | 85.90% |
| CYP2C8 inhibition | - | 0.8231 | 82.31% |
| CYP inhibitory promiscuity | - | 0.9863 | 98.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9315 | 93.15% |
| Carcinogenicity (trinary) | Non-required | 0.7237 | 72.37% |
| Eye corrosion | - | 0.9736 | 97.36% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.6143 | 61.43% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.6883 | 68.83% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6877 | 68.77% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7926 | 79.26% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5997 | 59.97% |
| Acute Oral Toxicity (c) | III | 0.6381 | 63.81% |
| Estrogen receptor binding | + | 0.6377 | 63.77% |
| Androgen receptor binding | - | 0.7388 | 73.88% |
| Thyroid receptor binding | + | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | + | 0.5991 | 59.91% |
| Aromatase binding | - | 0.5531 | 55.31% |
| PPAR gamma | - | 0.5228 | 52.28% |
| Honey bee toxicity | - | 0.8918 | 89.18% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7591 | 75.91% |
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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.73% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.26% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.84% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.05% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.96% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.74% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.82% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.76% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.32% | 96.47% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.42% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.33% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.02% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.75% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.33% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.41% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.92% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.71% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.40% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.39% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.89% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.00% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585168 |
| LOTUS | LTS0213253 |
| wikiData | Q77385085 |