Hedaol B
| Internal ID | 12a57a31-c499-435d-943c-115202e04cd5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (6E,10E,14R)-14-hydroxy-2,6,10-trimethylpentadeca-2,6,10-trien-4-one |
| SMILES (Canonical) | CC(CCC=C(C)CCC=C(C)CC(=O)C=C(C)C)O |
| SMILES (Isomeric) | C[C@H](CC/C=C(\C)/CC/C=C(\C)/CC(=O)C=C(C)C)O |
| InChI | InChI=1S/C18H30O2/c1-14(2)12-18(20)13-16(4)10-6-8-15(3)9-7-11-17(5)19/h9-10,12,17,19H,6-8,11,13H2,1-5H3/b15-9+,16-10+/t17-/m1/s1 |
| InChI Key | CNESKTGKCQGZAS-FHWPDMRGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H30O2 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| CHEMBL478569 |
| (6E,10E,14R)-14-hydroxy-2,6,10-trimethylpentadeca-2,6,10-trien-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.6862 | 68.62% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5741 | 57.41% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5827 | 58.27% |
| P-glycoprotein inhibitior | - | 0.8016 | 80.16% |
| P-glycoprotein substrate | - | 0.7900 | 79.00% |
| CYP3A4 substrate | - | 0.5274 | 52.74% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.8721 | 87.21% |
| CYP2C9 inhibition | - | 0.8914 | 89.14% |
| CYP2C19 inhibition | - | 0.9123 | 91.23% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | - | 0.5961 | 59.61% |
| CYP2C8 inhibition | - | 0.9824 | 98.24% |
| CYP inhibitory promiscuity | - | 0.8738 | 87.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.7021 | 70.21% |
| Eye corrosion | - | 0.5979 | 59.79% |
| Eye irritation | - | 0.5876 | 58.76% |
| Skin irritation | + | 0.6346 | 63.46% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4044 | 40.44% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6225 | 62.25% |
| skin sensitisation | + | 0.8156 | 81.56% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8643 | 86.43% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8325 | 83.25% |
| Estrogen receptor binding | - | 0.7166 | 71.66% |
| Androgen receptor binding | - | 0.7177 | 71.77% |
| Thyroid receptor binding | + | 0.5856 | 58.56% |
| Glucocorticoid receptor binding | - | 0.5228 | 52.28% |
| Aromatase binding | - | 0.7213 | 72.13% |
| PPAR gamma | + | 0.7353 | 73.53% |
| Honey bee toxicity | - | 0.8959 | 89.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8892 | 88.92% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.51% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.38% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.01% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.95% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.50% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.36% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.22% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.99% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.92% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.85% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.14% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.23% | 97.21% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.75% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.55% | 89.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.53% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.92% | 96.00% |
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 | 10062117 |
| LOTUS | LTS0271610 |
| wikiData | Q104965678 |