Penasin B
| Internal ID | 9068af85-0d8b-491f-b226-83afe6630d50 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (2S,3S,4S)-4-amino-2-[(5Z,9Z)-9-chlorohexacosa-5,9-dienyl]oxolan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H56ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-27(31)24-21-18-15-16-19-22-25-29-30(33)28(32)26-34-29/h15,18,23,28-30,33H,2-14,16-17,19-22,24-26,32H2,1H3/b18-15-,27-23-/t28-,29-,30-/m0/s1 |
| InChI Key | MOBARKDTJFXOAP-BDGGXDINSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H56ClNO2 |
| Molecular Weight | 498.20 g/mol |
| Exact Mass | 497.3999577 g/mol |
| Topological Polar Surface Area (TPSA) | 55.50 Ų |
| XlogP | 10.70 |
| Atomic LogP (AlogP) | 8.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 23 |
| CHEBI:70595 |
| CHEMBL1641874 |
| Q27138927 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.8086 | 80.86% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5886 | 58.86% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8507 | 85.07% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6226 | 62.26% |
| P-glycoprotein inhibitior | + | 0.5924 | 59.24% |
| P-glycoprotein substrate | - | 0.5494 | 54.94% |
| CYP3A4 substrate | + | 0.5893 | 58.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6888 | 68.88% |
| CYP3A4 inhibition | - | 0.8382 | 83.82% |
| CYP2C9 inhibition | - | 0.8352 | 83.52% |
| CYP2C19 inhibition | - | 0.7189 | 71.89% |
| CYP2D6 inhibition | - | 0.8067 | 80.67% |
| CYP1A2 inhibition | - | 0.5571 | 55.71% |
| CYP2C8 inhibition | + | 0.5324 | 53.24% |
| CYP inhibitory promiscuity | - | 0.7483 | 74.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5114 | 51.14% |
| Eye corrosion | - | 0.9620 | 96.20% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.8655 | 86.55% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7823 | 78.23% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6446 | 64.46% |
| skin sensitisation | - | 0.8035 | 80.35% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8932 | 89.32% |
| Acute Oral Toxicity (c) | III | 0.6020 | 60.20% |
| Estrogen receptor binding | + | 0.7207 | 72.07% |
| Androgen receptor binding | - | 0.5319 | 53.19% |
| Thyroid receptor binding | + | 0.5163 | 51.63% |
| Glucocorticoid receptor binding | + | 0.5742 | 57.42% |
| Aromatase binding | + | 0.5642 | 56.42% |
| PPAR gamma | + | 0.6144 | 61.44% |
| Honey bee toxicity | - | 0.8507 | 85.07% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7686 | 76.86% |
| Fish aquatic toxicity | + | 0.7538 | 75.38% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.70% | 97.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.58% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.28% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.23% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.70% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.56% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.40% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.08% | 98.03% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 91.89% | 94.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.52% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.30% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.08% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.16% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.70% | 95.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.65% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.53% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.72% | 95.58% |
| CHEMBL240 | Q12809 | HERG | 85.31% | 89.76% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.84% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.77% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.25% | 89.34% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.09% | 80.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.60% | 93.18% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.78% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.75% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.91% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.42% | 93.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.10% | 92.32% |
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 | 50901044 |
| LOTUS | LTS0071623 |
| wikiData | Q27138927 |