4,4,7,10,13,14-Hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol
| Internal ID | 2b4d6a5f-77e3-4259-810a-4269847ecdc4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O/c1-15-7-8-16-9-10-17-18(25(15,16)6)13-24(5)19(26)14-23(4)12-11-22(2,3)21(23)20(17)24/h13,15-17,19-21,26H,7-12,14H2,1-6H3 |
| InChI Key | YIPZSYQSAKRRRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O |
| Molecular Weight | 356.60 g/mol |
| Exact Mass | 356.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.22 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,4,7,10,13,14-Hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/447101314-hexamethylpentacyclo1070021003701317nonadec-11-en-9-ol.jpg "2D Structure of 4,4,7,10,13,14-Hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6686 | 66.86% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5162 | 51.62% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.9687 | 96.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8212 | 82.12% |
| P-glycoprotein inhibitior | - | 0.8645 | 86.45% |
| P-glycoprotein substrate | - | 0.6462 | 64.62% |
| CYP3A4 substrate | + | 0.5909 | 59.09% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.9114 | 91.14% |
| CYP2C9 inhibition | - | 0.8527 | 85.27% |
| CYP2C19 inhibition | - | 0.7504 | 75.04% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8278 | 82.78% |
| CYP2C8 inhibition | - | 0.6570 | 65.70% |
| CYP inhibitory promiscuity | - | 0.7124 | 71.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5399 | 53.99% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | + | 0.7306 | 73.06% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4256 | 42.56% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5055 | 50.55% |
| skin sensitisation | + | 0.5940 | 59.40% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6023 | 60.23% |
| Acute Oral Toxicity (c) | III | 0.8453 | 84.53% |
| Estrogen receptor binding | + | 0.8180 | 81.80% |
| Androgen receptor binding | + | 0.6524 | 65.24% |
| Thyroid receptor binding | + | 0.7063 | 70.63% |
| Glucocorticoid receptor binding | + | 0.6499 | 64.99% |
| Aromatase binding | + | 0.5887 | 58.87% |
| PPAR gamma | - | 0.6793 | 67.93% |
| Honey bee toxicity | - | 0.9245 | 92.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5532 | 55.32% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.89% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.88% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.85% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.74% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.16% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163005015 |
| LOTUS | LTS0193267 |
| wikiData | Q104201744 |