Hygrophorone A12
| Internal ID | 0cbf7714-22ca-4edb-a3fc-5f8e4431bebf |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (4S,5R)-4,5-dihydroxy-5-(1-hydroxytridecyl)cyclopent-2-en-1-one |
| SMILES (Canonical) | CCCCCCCCCCCCC(C1(C(C=CC1=O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCC([C@]1([C@H](C=CC1=O)O)O)O |
| InChI | InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)18(22)16(20)13-14-17(18)21/h13-16,19-20,22H,2-12H2,1H3/t15?,16-,18+/m0/s1 |
| InChI Key | BBWLIRJDGKYFLE-BSRYDQRCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H32O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9323 | 93.23% |
| Caco-2 | - | 0.6908 | 69.08% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7077 | 70.77% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9373 | 93.73% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.6470 | 64.70% |
| P-glycoprotein inhibitior | - | 0.8520 | 85.20% |
| P-glycoprotein substrate | - | 0.6530 | 65.30% |
| CYP3A4 substrate | - | 0.5118 | 51.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | - | 0.8828 | 88.28% |
| CYP2C9 inhibition | - | 0.8575 | 85.75% |
| CYP2C19 inhibition | - | 0.7649 | 76.49% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.7416 | 74.16% |
| CYP2C8 inhibition | - | 0.9531 | 95.31% |
| CYP inhibitory promiscuity | - | 0.9543 | 95.43% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6856 | 68.56% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.7963 | 79.63% |
| Skin irritation | + | 0.5876 | 58.76% |
| Skin corrosion | - | 0.8956 | 89.56% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4274 | 42.74% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5317 | 53.17% |
| skin sensitisation | - | 0.6846 | 68.46% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6424 | 64.24% |
| Acute Oral Toxicity (c) | III | 0.6476 | 64.76% |
| Estrogen receptor binding | + | 0.7059 | 70.59% |
| Androgen receptor binding | - | 0.6968 | 69.68% |
| Thyroid receptor binding | + | 0.7598 | 75.98% |
| Glucocorticoid receptor binding | + | 0.6496 | 64.96% |
| Aromatase binding | - | 0.6559 | 65.59% |
| PPAR gamma | + | 0.7461 | 74.61% |
| Honey bee toxicity | - | 0.9707 | 97.07% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6552 | 65.52% |
| Fish aquatic toxicity | + | 0.9463 | 94.63% |
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 | 98.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.78% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.14% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.59% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.66% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.47% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.01% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.75% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.66% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.54% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.13% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.09% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.37% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.63% | 91.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.02% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.50% | 93.31% |
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 | 139588119 |
| LOTUS | LTS0020329 |
| wikiData | Q104923110 |