PM-toxin C
| Internal ID | 0edd8b0e-0227-4326-8a53-8997d474e950 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 6,14,22,30,32,34-hexahydroxypentatriacontane-8,16,24-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H66O9/c1-3-4-8-15-28(37)23-29(38)16-9-5-10-17-30(39)24-31(40)18-11-6-12-19-32(41)25-33(42)20-13-7-14-21-34(43)26-35(44)22-27(2)36/h27-28,30,32,34-37,39,41,43-44H,3-26H2,1-2H3 |
| InChI Key | IVBYUIJBYSXZGX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H66O9 |
| Molecular Weight | 630.90 g/mol |
| Exact Mass | 630.47068368 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 32 |
| RefChem:174948 |
| CHEBI:209754 |
| 6,14,22,30,32,34-hexahydroxypentatriacontane-8,16,24-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8862 | 88.62% |
| Caco-2 | - | 0.8130 | 81.30% |
| Blood Brain Barrier | - | 0.5670 | 56.70% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7676 | 76.76% |
| OATP2B1 inhibitior | - | 0.5656 | 56.56% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8836 | 88.36% |
| P-glycoprotein inhibitior | + | 0.6248 | 62.48% |
| P-glycoprotein substrate | - | 0.6521 | 65.21% |
| CYP3A4 substrate | - | 0.5249 | 52.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7417 | 74.17% |
| CYP3A4 inhibition | - | 0.6996 | 69.96% |
| CYP2C9 inhibition | - | 0.8552 | 85.52% |
| CYP2C19 inhibition | - | 0.9055 | 90.55% |
| CYP2D6 inhibition | - | 0.8756 | 87.56% |
| CYP1A2 inhibition | - | 0.6667 | 66.67% |
| CYP2C8 inhibition | - | 0.9287 | 92.87% |
| CYP inhibitory promiscuity | - | 0.9286 | 92.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7649 | 76.49% |
| Eye corrosion | - | 0.8260 | 82.60% |
| Eye irritation | - | 0.8558 | 85.58% |
| Skin irritation | - | 0.8477 | 84.77% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.8498 | 84.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4882 | 48.82% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6484 | 64.84% |
| skin sensitisation | - | 0.8616 | 86.16% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8305 | 83.05% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5412 | 54.12% |
| Acute Oral Toxicity (c) | III | 0.7073 | 70.73% |
| Estrogen receptor binding | + | 0.7379 | 73.79% |
| Androgen receptor binding | - | 0.6178 | 61.78% |
| Thyroid receptor binding | - | 0.5305 | 53.05% |
| Glucocorticoid receptor binding | + | 0.5747 | 57.47% |
| Aromatase binding | + | 0.5870 | 58.70% |
| PPAR gamma | + | 0.5744 | 57.44% |
| Honey bee toxicity | - | 0.9687 | 96.87% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5639 | 56.39% |
| Fish aquatic toxicity | + | 0.9020 | 90.20% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.11% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.09% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.61% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.10% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.78% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.75% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.14% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.31% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.74% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.04% | 92.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.57% | 96.47% |
| CHEMBL240 | Q12809 | HERG | 87.95% | 89.76% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.79% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.15% | 93.31% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.80% | 83.82% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.72% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.58% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.29% | 87.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.72% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.24% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.17% | 90.71% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.26% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.00% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78178244 |
| LOTUS | LTS0153914 |
| wikiData | Q77491243 |