5-[1-[5-(7,8-dihydroxy-3a,6,6,9a-tetramethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl)-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one
| Internal ID | 6ff0f02d-55f8-4916-98dd-f770b7baaf15 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-[1-[5-(7,8-dihydroxy-3a,6,6,9a-tetramethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl)-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/c1-15(20-13-23(33)28(4,5)37-20)19-9-8-16(26(35)36-19)24-17(31)12-22-29(24,6)11-10-21-27(2,3)25(34)18(32)14-30(21,22)7/h8,13,18-19,21-22,24-26,32,34-35H,1,9-12,14H2,2-7H3 |
| InChI Key | RWYRSAYHISNNBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-[1-[5-(7,8-dihydroxy-3a,6,6,9a-tetramethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl)-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/861efab0-86a6-11ee-b4db-8584e359a5b7.jpg "2D Structure of 5-[1-[5-(7,8-dihydroxy-3a,6,6,9a-tetramethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl)-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9633 | 96.33% |
| Caco-2 | - | 0.7676 | 76.76% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8058 | 80.58% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8654 | 86.54% |
| OATP1B3 inhibitior | - | 0.2737 | 27.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.9543 | 95.43% |
| P-glycoprotein inhibitior | + | 0.6655 | 66.55% |
| P-glycoprotein substrate | - | 0.5893 | 58.93% |
| CYP3A4 substrate | + | 0.7193 | 71.93% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.6747 | 67.47% |
| CYP2C9 inhibition | - | 0.8576 | 85.76% |
| CYP2C19 inhibition | - | 0.8645 | 86.45% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.8903 | 89.03% |
| CYP2C8 inhibition | + | 0.5108 | 51.08% |
| CYP inhibitory promiscuity | - | 0.9689 | 96.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4840 | 48.40% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9276 | 92.76% |
| Skin irritation | + | 0.5813 | 58.13% |
| Skin corrosion | - | 0.8971 | 89.71% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4072 | 40.72% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6468 | 64.68% |
| skin sensitisation | - | 0.8088 | 80.88% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7156 | 71.56% |
| Acute Oral Toxicity (c) | I | 0.7629 | 76.29% |
| Estrogen receptor binding | + | 0.7900 | 79.00% |
| Androgen receptor binding | + | 0.7432 | 74.32% |
| Thyroid receptor binding | + | 0.6039 | 60.39% |
| Glucocorticoid receptor binding | + | 0.7641 | 76.41% |
| Aromatase binding | + | 0.7359 | 73.59% |
| PPAR gamma | + | 0.6624 | 66.24% |
| Honey bee toxicity | - | 0.7968 | 79.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 96.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.17% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.18% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.93% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.27% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.07% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.00% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.85% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.34% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.64% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.39% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.41% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.70% | 89.00% |
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 | 85201431 |
| LOTUS | LTS0016647 |
| wikiData | Q105259605 |