3-(6,10-Dimethylundeca-3,5,7,9-tetraen-2-ylidene)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
| Internal ID | 71177ec7-75e0-410a-a59f-12a5c79c5ed0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-(6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O3/c1-20(2)10-8-11-21(3)12-9-13-22(4)27-23(32)18-25-28(5)17-15-26(33)30(7,19-31)24(28)14-16-29(25,27)6/h8-13,24-26,31,33H,14-19H2,1-7H3 |
| InChI Key | MDQDLERKDZJSCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O3 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-(6,10-Dimethylundeca-3,5,7,9-tetraen-2-ylidene)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/b994e230-84d6-11ee-95d2-23a61923751a.jpg "2D Structure of 3-(6,10-Dimethylundeca-3,5,7,9-tetraen-2-ylidene)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.4911 | 49.11% |
| Blood Brain Barrier | + | 0.7491 | 74.91% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6994 | 69.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8527 | 85.27% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5349 | 53.49% |
| BSEP inhibitior | + | 0.9925 | 99.25% |
| P-glycoprotein inhibitior | + | 0.7373 | 73.73% |
| P-glycoprotein substrate | - | 0.6698 | 66.98% |
| CYP3A4 substrate | + | 0.6920 | 69.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.8954 | 89.54% |
| CYP2C9 inhibition | - | 0.7411 | 74.11% |
| CYP2C19 inhibition | - | 0.8916 | 89.16% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.9021 | 90.21% |
| CYP2C8 inhibition | - | 0.7490 | 74.90% |
| CYP inhibitory promiscuity | - | 0.7486 | 74.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6126 | 61.26% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9481 | 94.81% |
| Skin irritation | - | 0.5349 | 53.49% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8835 | 88.35% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.7039 | 70.39% |
| skin sensitisation | - | 0.8015 | 80.15% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6629 | 66.29% |
| Acute Oral Toxicity (c) | III | 0.5199 | 51.99% |
| Estrogen receptor binding | + | 0.8050 | 80.50% |
| Androgen receptor binding | + | 0.5845 | 58.45% |
| Thyroid receptor binding | + | 0.7313 | 73.13% |
| Glucocorticoid receptor binding | + | 0.6675 | 66.75% |
| Aromatase binding | + | 0.7635 | 76.35% |
| PPAR gamma | + | 0.7746 | 77.46% |
| Honey bee toxicity | - | 0.7875 | 78.75% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9765 | 97.65% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.77% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.55% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.37% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.78% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.94% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.90% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.50% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.15% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.65% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.34% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.98% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.65% | 95.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.10% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73060949 |
| LOTUS | LTS0199983 |
| wikiData | Q105161905 |