(6E,10E,13E,14R)-2,6,10,14,18-pentamethyl-13-[(3S)-3-methylpent-4-enylidene]nonadeca-2,6,10,17-tetraene
| Internal ID | 86f83b2f-ab49-4adb-8434-c9c7f74a1d7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6E,10E,13E,14R)-2,6,10,14,18-pentamethyl-13-[(3S)-3-methylpent-4-enylidene]nonadeca-2,6,10,17-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50/c1-10-26(6)20-22-30(29(9)19-12-15-25(4)5)23-21-28(8)18-13-17-27(7)16-11-14-24(2)3/h10,14-15,17,21-22,26,29H,1,11-13,16,18-20,23H2,2-9H3/b27-17+,28-21+,30-22+/t26-,29-/m1/s1 |
| InChI Key | JCWJDRJIYCBBNM-XOIDJWCVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50 |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.391251595 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 11.60 |
| Atomic LogP (AlogP) | 10.32 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (6E,10E,13E,14R)-2,6,10,14,18-pentamethyl-13-[(3S)-3-methylpent-4-enylidene]nonadeca-2,6,10,17-tetraene](https://plantaedb.com/storage/docs/compounds/2023/11/0d473fc0-8556-11ee-bfbf-7149ae340586.jpg "2D Structure of (6E,10E,13E,14R)-2,6,10,14,18-pentamethyl-13-[(3S)-3-methylpent-4-enylidene]nonadeca-2,6,10,17-tetraene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.5615 | 56.15% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.6326 | 63.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9226 | 92.26% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9715 | 97.15% |
| P-glycoprotein inhibitior | + | 0.8228 | 82.28% |
| P-glycoprotein substrate | - | 0.8556 | 85.56% |
| CYP3A4 substrate | - | 0.5174 | 51.74% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9627 | 96.27% |
| CYP2C9 inhibition | - | 0.8903 | 89.03% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.7161 | 71.61% |
| CYP2C8 inhibition | - | 0.9333 | 93.33% |
| CYP inhibitory promiscuity | - | 0.7252 | 72.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Warning | 0.4862 | 48.62% |
| Eye corrosion | + | 0.7167 | 71.67% |
| Eye irritation | - | 0.9037 | 90.37% |
| Skin irritation | + | 0.8426 | 84.26% |
| Skin corrosion | - | 0.9833 | 98.33% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9665 | 96.65% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5100 | 51.00% |
| skin sensitisation | + | 0.9235 | 92.35% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5143 | 51.43% |
| Acute Oral Toxicity (c) | III | 0.9077 | 90.77% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6111 | 61.11% |
| Thyroid receptor binding | + | 0.6350 | 63.50% |
| Glucocorticoid receptor binding | - | 0.4831 | 48.31% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5610 | 56.10% |
| Honey bee toxicity | - | 0.7932 | 79.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 91.08% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 89.19% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.20% | 92.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.56% | 96.47% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.25% | 87.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.83% | 83.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.14% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.30% | 94.45% |
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 | 162872638 |
| LOTUS | LTS0095907 |
| wikiData | Q105125204 |