Cryptocaryol E
| Internal ID | 9c0ae5c0-d3f6-4a40-88da-71a827388793 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8R)-2,4,6,8-tetrahydroxytricosyl]-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)18-23(30)19-24(31)20-25(32)21-27-26(33)16-17-28(34)35-27/h16-17,22-27,29-33H,2-15,18-21H2,1H3/t22-,23+,24+,25+,26+,27+/m1/s1 |
| InChI Key | CVJWXRNBYKUGQI-AIFRIFMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H52O7 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 22 |
| CHEMBL1784376 |
| CHEBI:67420 |
| BDBM50345544 |
| Q27135884 |
| (5S,6S)-5-hydroxy-6-[(2S*,4S*,6S*,8R*)-2,4,6,8-tetrahydroxytricosyl]-5,6-dihydro-2H-pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7697 | 76.97% |
| Caco-2 | - | 0.8813 | 88.13% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6585 | 65.85% |
| OATP2B1 inhibitior | - | 0.5732 | 57.32% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9146 | 91.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7664 | 76.64% |
| P-glycoprotein inhibitior | - | 0.6268 | 62.68% |
| P-glycoprotein substrate | - | 0.6417 | 64.17% |
| CYP3A4 substrate | + | 0.5213 | 52.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8902 | 89.02% |
| CYP3A4 inhibition | - | 0.6135 | 61.35% |
| CYP2C9 inhibition | - | 0.9432 | 94.32% |
| CYP2C19 inhibition | - | 0.6632 | 66.32% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | - | 0.9071 | 90.71% |
| CYP2C8 inhibition | - | 0.9287 | 92.87% |
| CYP inhibitory promiscuity | - | 0.9372 | 93.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7436 | 74.36% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9217 | 92.17% |
| Skin irritation | + | 0.5166 | 51.66% |
| Skin corrosion | - | 0.8894 | 88.94% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5252 | 52.52% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5513 | 55.13% |
| skin sensitisation | - | 0.7949 | 79.49% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5034 | 50.34% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4628 | 46.28% |
| Acute Oral Toxicity (c) | III | 0.5911 | 59.11% |
| Estrogen receptor binding | + | 0.7193 | 71.93% |
| Androgen receptor binding | - | 0.7609 | 76.09% |
| Thyroid receptor binding | - | 0.6407 | 64.07% |
| Glucocorticoid receptor binding | - | 0.5587 | 55.87% |
| Aromatase binding | - | 0.5611 | 56.11% |
| PPAR gamma | - | 0.4922 | 49.22% |
| Honey bee toxicity | - | 0.9564 | 95.64% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6618 | 66.18% |
| Fish aquatic toxicity | + | 0.9200 | 92.00% |
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 | 97.92% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.59% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.46% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.26% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.94% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.36% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.97% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.13% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.80% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.77% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.16% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.44% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.11% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.73% | 90.71% |
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 | 54585961 |
| LOTUS | LTS0027290 |
| wikiData | Q27135884 |