9-Hydroxy-helminthosporol
| Internal ID | cb10c7d9-849e-45a4-80f8-87c6709b5638 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4S,5R,8S)-8-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-1,7-dimethylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-9-10(7-16)13-11(14(2,3)18)5-6-15(9,4)12(13)8-17/h7,11-13,17-18H,5-6,8H2,1-4H3/t11-,12-,13-,15-/m0/s1 |
| InChI Key | QFJIUZRBPKWCLG-ABHRYQDASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 9-hydroxyhelminthosporol |
| CHEBI:168504 |
| LMPR0103810001 |
| (1R,4S,5R,8S)-8-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-1,7-dimethylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.6117 | 61.17% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6510 | 65.10% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.8902 | 89.02% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5088 | 50.88% |
| BSEP inhibitior | - | 0.8695 | 86.95% |
| P-glycoprotein inhibitior | - | 0.9191 | 91.91% |
| P-glycoprotein substrate | - | 0.8155 | 81.55% |
| CYP3A4 substrate | + | 0.5133 | 51.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.7513 | 75.13% |
| CYP2C9 inhibition | - | 0.5797 | 57.97% |
| CYP2C19 inhibition | - | 0.8482 | 84.82% |
| CYP2D6 inhibition | - | 0.8851 | 88.51% |
| CYP1A2 inhibition | - | 0.7854 | 78.54% |
| CYP2C8 inhibition | - | 0.8704 | 87.04% |
| CYP inhibitory promiscuity | - | 0.6281 | 62.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8423 | 84.23% |
| Carcinogenicity (trinary) | Non-required | 0.6188 | 61.88% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8162 | 81.62% |
| Skin irritation | - | 0.6669 | 66.69% |
| Skin corrosion | - | 0.9771 | 97.71% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5305 | 53.05% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6240 | 62.40% |
| skin sensitisation | + | 0.5234 | 52.34% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5632 | 56.32% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.6559 | 65.59% |
| Androgen receptor binding | + | 0.6092 | 60.92% |
| Thyroid receptor binding | - | 0.5544 | 55.44% |
| Glucocorticoid receptor binding | - | 0.6628 | 66.28% |
| Aromatase binding | - | 0.7503 | 75.03% |
| PPAR gamma | - | 0.7939 | 79.39% |
| Honey bee toxicity | - | 0.9552 | 95.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.40% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.04% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.74% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.01% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.59% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.41% | 91.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.30% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.04% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11128786 |
| LOTUS | LTS0165064 |
| wikiData | Q75069932 |