Methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate
| Internal ID | 2cb018d1-81b9-415d-86fd-278cfd832a5d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42O3/c1-25(15-9-10-16-26(2)21-13-23-29(5)30(32)34-8)17-11-18-27(3)19-12-20-28(4)22-14-24-31(6,7)33/h9-23,33H,24H2,1-8H3 |
| InChI Key | HOFMPCWXVPXFTB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H42O3 |
| Molecular Weight | 462.70 g/mol |
| Exact Mass | 462.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 7.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.6423 | 64.23% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7360 | 73.60% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8803 | 88.03% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9954 | 99.54% |
| P-glycoprotein inhibitior | + | 0.8204 | 82.04% |
| P-glycoprotein substrate | - | 0.8134 | 81.34% |
| CYP3A4 substrate | + | 0.5576 | 55.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.9231 | 92.31% |
| CYP2C9 inhibition | - | 0.8488 | 84.88% |
| CYP2C19 inhibition | - | 0.8766 | 87.66% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.9455 | 94.55% |
| CYP2C8 inhibition | - | 0.8281 | 82.81% |
| CYP inhibitory promiscuity | - | 0.9040 | 90.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.5168 | 51.68% |
| Carcinogenicity (trinary) | Non-required | 0.5701 | 57.01% |
| Eye corrosion | - | 0.7093 | 70.93% |
| Eye irritation | - | 0.8687 | 86.87% |
| Skin irritation | + | 0.6321 | 63.21% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9459 | 94.59% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5056 | 50.56% |
| skin sensitisation | + | 0.8641 | 86.41% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8976 | 89.76% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8285 | 82.85% |
| Acute Oral Toxicity (c) | III | 0.5768 | 57.68% |
| Estrogen receptor binding | + | 0.7777 | 77.77% |
| Androgen receptor binding | - | 0.7800 | 78.00% |
| Thyroid receptor binding | + | 0.7532 | 75.32% |
| Glucocorticoid receptor binding | + | 0.7785 | 77.85% |
| Aromatase binding | + | 0.5597 | 55.97% |
| PPAR gamma | + | 0.7507 | 75.07% |
| Honey bee toxicity | - | 0.8260 | 82.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4242 | 42.42% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.10% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.68% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.48% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.16% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.40% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.85% | 94.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.83% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.31% | 91.07% |
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 | 75219761 |
| LOTUS | LTS0032793 |
| wikiData | Q104168050 |