Pestalpolyol H
| Internal ID | 48819e7d-4145-46d2-a2d4-704a5675c77e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3/b18-14+,19-13+,22-16+,23-15+/t17-,20-,21-,24-,26+,27-,28+/m0/s1 |
| InChI Key | MFSKGDFHTCLHJG-OXOPWONBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H48O4 |
| Molecular Weight | 448.70 g/mol |
| Exact Mass | 448.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| RefChem:172082 |
| CHEBI:218370 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.6547 | 65.47% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5468 | 54.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8603 | 86.03% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4890 | 48.90% |
| P-glycoprotein inhibitior | - | 0.4321 | 43.21% |
| P-glycoprotein substrate | - | 0.9182 | 91.82% |
| CYP3A4 substrate | - | 0.5741 | 57.41% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.7416 | 74.16% |
| CYP2C9 inhibition | - | 0.8715 | 87.15% |
| CYP2C19 inhibition | - | 0.8484 | 84.84% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | - | 0.8168 | 81.68% |
| CYP2C8 inhibition | - | 0.8816 | 88.16% |
| CYP inhibitory promiscuity | - | 0.7264 | 72.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5323 | 53.23% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.8018 | 80.18% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.5426 | 54.26% |
| Skin corrosion | - | 0.9038 | 90.38% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5935 | 59.35% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6175 | 61.75% |
| skin sensitisation | + | 0.6280 | 62.80% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6263 | 62.63% |
| Acute Oral Toxicity (c) | III | 0.8192 | 81.92% |
| Estrogen receptor binding | + | 0.6660 | 66.60% |
| Androgen receptor binding | - | 0.6562 | 65.62% |
| Thyroid receptor binding | + | 0.5419 | 54.19% |
| Glucocorticoid receptor binding | + | 0.5535 | 55.35% |
| Aromatase binding | - | 0.4831 | 48.31% |
| PPAR gamma | - | 0.5053 | 50.53% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8510 | 85.10% |
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 | 95.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.32% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.11% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.75% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.42% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.35% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.51% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.48% | 93.56% |
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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| PubChem | 139588663 |
| LOTUS | LTS0022891 |
| wikiData | Q105162976 |