(7S,10S)-2,10,14-trimethyl-6-methylidene-7-[(3R)-3-methylpent-4-enyl]pentadecane
| Internal ID | 5a899e73-3746-4d21-8b41-83a88d068f89 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (7S,10S)-2,10,14-trimethyl-6-methylidene-7-[(3R)-3-methylpent-4-enyl]pentadecane |
| SMILES (Canonical) | CC(C)CCCC(C)CCC(CCC(C)C=C)C(=C)CCCC(C)C |
| SMILES (Isomeric) | C[C@@H](CCCC(C)C)CC[C@@H](CC[C@@H](C)C=C)C(=C)CCCC(C)C |
| InChI | InChI=1S/C25H48/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h9,20-23,25H,1,8,10-19H2,2-7H3/t22-,23-,25+/m0/s1 |
| InChI Key | RNCKFEUHFHLLAW-SONWIMMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H48 |
| Molecular Weight | 348.60 g/mol |
| Exact Mass | 348.375601531 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 11.40 |
| Atomic LogP (AlogP) | 8.83 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (7S,10S)-2,10,14-trimethyl-6-methylidene-7-[(3R)-3-methylpent-4-enyl]pentadecane](https://plantaedb.com/storage/docs/compounds/2023/11/7s10s-21014-trimethyl-6-methylidene-7-3r-3-methylpent-4-enylpentadecane.jpg "2D Structure of (7S,10S)-2,10,14-trimethyl-6-methylidene-7-[(3R)-3-methylpent-4-enyl]pentadecane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.5675 | 56.75% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.6326 | 63.26% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9366 | 93.66% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6005 | 60.05% |
| P-glycoprotein inhibitior | - | 0.6682 | 66.82% |
| P-glycoprotein substrate | - | 0.7927 | 79.27% |
| CYP3A4 substrate | - | 0.5366 | 53.66% |
| 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 | - | 0.9019 | 90.19% |
| 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 | - | 0.5826 | 58.26% |
| Skin irritation | + | 0.8426 | 84.26% |
| Skin corrosion | - | 0.9833 | 98.33% |
| Ames mutagenesis | - | 0.8254 | 82.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4558 | 45.58% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.9235 | 92.35% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7043 | 70.43% |
| Acute Oral Toxicity (c) | III | 0.9077 | 90.77% |
| Estrogen receptor binding | + | 0.6504 | 65.04% |
| Androgen receptor binding | - | 0.8496 | 84.96% |
| Thyroid receptor binding | + | 0.6504 | 65.04% |
| Glucocorticoid receptor binding | + | 0.6089 | 60.89% |
| Aromatase binding | - | 0.5922 | 59.22% |
| PPAR gamma | + | 0.5718 | 57.18% |
| Honey bee toxicity | - | 0.8816 | 88.16% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.10% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.50% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.43% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.15% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.06% | 93.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.99% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.03% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.69% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.78% | 94.66% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101024691 |
| LOTUS | LTS0242641 |
| wikiData | Q105241237 |