Hericenone I
| Internal ID | 762cf8f4-f20f-499e-8828-8376af58fbd0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | [4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (Z)-octadec-9-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h13-14,22,24,26-27,41H,6-12,15-21,23,25,28H2,1-5H3/b14-13-,30-22+ |
| InChI Key | WODZEWRMRMSHAK-BKGMUGDRSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C37H56O6 |
| Molecular Weight | 596.80 g/mol |
| Exact Mass | 596.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 11.30 |
| Atomic LogP (AlogP) | 9.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 24 |
| RefChem:145791 |
| 1094030-08-6 |
| SCHEMBL29683499 |
| CHEBI:202842 |
| [4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-ormyl-3-hydroxy-5-methoxyphenyl]methyl (Z)-octadec-9-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.7308 | 73.08% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9427 | 94.27% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.7180 | 71.80% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9844 | 98.44% |
| P-glycoprotein inhibitior | + | 0.7865 | 78.65% |
| P-glycoprotein substrate | + | 0.6391 | 63.91% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 0.5883 | 58.83% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | + | 0.6546 | 65.46% |
| CYP2C9 inhibition | - | 0.5880 | 58.80% |
| CYP2C19 inhibition | + | 0.6885 | 68.85% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | + | 0.7947 | 79.47% |
| CYP2C8 inhibition | + | 0.7863 | 78.63% |
| CYP inhibitory promiscuity | - | 0.6880 | 68.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7643 | 76.43% |
| Carcinogenicity (trinary) | Non-required | 0.6686 | 66.86% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8929 | 89.29% |
| Skin irritation | - | 0.8665 | 86.65% |
| Skin corrosion | - | 0.9766 | 97.66% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6737 | 67.37% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | - | 0.7387 | 73.87% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5614 | 56.14% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7892 | 78.92% |
| Acute Oral Toxicity (c) | III | 0.4158 | 41.58% |
| Estrogen receptor binding | + | 0.7656 | 76.56% |
| Androgen receptor binding | + | 0.7326 | 73.26% |
| Thyroid receptor binding | - | 0.6509 | 65.09% |
| Glucocorticoid receptor binding | + | 0.6736 | 67.36% |
| Aromatase binding | - | 0.5537 | 55.37% |
| PPAR gamma | - | 0.5120 | 51.20% |
| Honey bee toxicity | - | 0.8586 | 85.86% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.8253 | 82.53% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.22% | 99.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.74% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.36% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.41% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.29% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.04% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.63% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.41% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.16% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.35% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.18% | 92.94% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.12% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.89% | 82.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.68% | 97.21% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.65% | 86.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.30% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.87% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.16% | 89.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.70% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.53% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.49% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.22% | 96.95% |
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 | 50925549 |
| LOTUS | LTS0199859 |
| wikiData | Q77373868 |