3-(6,10-Dimethylundeca-3,5,9-trien-2-ylidene)-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
| Internal ID | 955bc2a4-2825-4d37-b6b2-68c8028f1f53 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-(6,10-dimethylundeca-3,5,9-trien-2-ylidene)-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)27-23(31)19-25-29(7)18-16-26(32)28(5,6)24(29)15-17-30(25,27)8/h10-11,13-14,24-26,32H,9,12,15-19H2,1-8H3 |
| InChI Key | YSFGMSKQXKVXAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-(6,10-Dimethylundeca-3,5,9-trien-2-ylidene)-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/78e63b00-7fca-11ee-8ea3-59a907757843.jpg "2D Structure of 3-(6,10-Dimethylundeca-3,5,9-trien-2-ylidene)-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6040 | 60.40% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7219 | 72.19% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8461 | 84.61% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9924 | 99.24% |
| P-glycoprotein inhibitior | + | 0.7703 | 77.03% |
| P-glycoprotein substrate | - | 0.7662 | 76.62% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8359 | 83.59% |
| CYP2C9 inhibition | - | 0.8869 | 88.69% |
| CYP2C19 inhibition | - | 0.7734 | 77.34% |
| CYP2D6 inhibition | - | 0.9597 | 95.97% |
| CYP1A2 inhibition | - | 0.9266 | 92.66% |
| CYP2C8 inhibition | - | 0.7490 | 74.90% |
| CYP inhibitory promiscuity | - | 0.7134 | 71.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5796 | 57.96% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | + | 0.6466 | 64.66% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | - | 0.7770 | 77.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8179 | 81.79% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6248 | 62.48% |
| skin sensitisation | + | 0.5678 | 56.78% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6398 | 63.98% |
| Acute Oral Toxicity (c) | III | 0.8115 | 81.15% |
| Estrogen receptor binding | + | 0.6967 | 69.67% |
| Androgen receptor binding | + | 0.5400 | 54.00% |
| Thyroid receptor binding | + | 0.7051 | 70.51% |
| Glucocorticoid receptor binding | + | 0.7507 | 75.07% |
| Aromatase binding | + | 0.7623 | 76.23% |
| PPAR gamma | + | 0.7247 | 72.47% |
| Honey bee toxicity | - | 0.7599 | 75.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 95.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.54% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.02% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.84% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.62% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.97% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.89% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.41% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.18% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.95% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163012552 |
| LOTUS | LTS0243676 |
| wikiData | Q105359567 |