Crambescidin 800
| Internal ID | 4df6db8c-2cb1-49a9-bb60-e49f9a7f4092 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H80N6O6/c1-3-38-22-16-17-27-44(57-38)33-36-24-25-39-41(45(28-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40(53)50(31-20-29-46)34-37(52)26-30-47/h16,22,35-39,41,52H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49)/t35-,36+,37+,38+,39-,41-,44+,45-/m1/s1 |
| InChI Key | PPZWAJHYVRKUKB-BPXWMNIUSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C45H80N6O6 |
| Molecular Weight | 801.20 g/mol |
| Exact Mass | 800.61393429 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.82 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 25 |
| CHEBI:65666 |
| 16-{[(2S)-4-amino-2-hydroxybutyl](3-aminopropyl)amino}-16-oxohexadecyl (2S,2a'R,3'S,4'R,6''R,7S,8a'S)-7-ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,6'H-dispiro[oxepine-2,7'-[5,6,8b]triazaacenaphthylene-4',2''-pyran]-3'-carboxylate |
| CHEMBL1739037 |
| Q27134148 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8451 | 84.51% |
| Caco-2 | - | 0.8458 | 84.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6270 | 62.70% |
| OATP2B1 inhibitior | - | 0.5778 | 57.78% |
| OATP1B1 inhibitior | + | 0.8414 | 84.14% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8379 | 83.79% |
| P-glycoprotein inhibitior | + | 0.7395 | 73.95% |
| P-glycoprotein substrate | + | 0.8045 | 80.45% |
| CYP3A4 substrate | + | 0.7362 | 73.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8163 | 81.63% |
| CYP3A4 inhibition | - | 0.6322 | 63.22% |
| CYP2C9 inhibition | - | 0.8208 | 82.08% |
| CYP2C19 inhibition | - | 0.7823 | 78.23% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | - | 0.8639 | 86.39% |
| CYP2C8 inhibition | + | 0.7113 | 71.13% |
| CYP inhibitory promiscuity | - | 0.9240 | 92.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5803 | 58.03% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5109 | 51.09% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5540 | 55.40% |
| skin sensitisation | - | 0.8400 | 84.00% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6665 | 66.65% |
| Acute Oral Toxicity (c) | III | 0.5615 | 56.15% |
| Estrogen receptor binding | + | 0.7689 | 76.89% |
| Androgen receptor binding | + | 0.7229 | 72.29% |
| Thyroid receptor binding | + | 0.5409 | 54.09% |
| Glucocorticoid receptor binding | + | 0.6464 | 64.64% |
| Aromatase binding | + | 0.6325 | 63.25% |
| PPAR gamma | + | 0.6675 | 66.75% |
| Honey bee toxicity | - | 0.6936 | 69.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5274 | 52.74% |
| Fish aquatic toxicity | + | 0.7705 | 77.05% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.83% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.15% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.92% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.50% | 94.45% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 94.70% | 89.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.83% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.80% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.64% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.82% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.60% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.03% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.35% | 96.21% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.33% | 98.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.43% | 93.18% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.04% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.91% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.72% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.64% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.52% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.06% | 94.73% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.53% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.48% | 90.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.10% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53325673 |
| LOTUS | LTS0205717 |
| wikiData | Q27134148 |