6-[7,12-Dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
| Internal ID | dfbf7d77-43f5-4428-ba35-bc13a1da3cbe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[7,12-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O8/c1-15(8-7-9-16(2)26(37)38)17-12-21(34)30(6)22-18(32)13-19-27(3,11-10-20(33)28(19,4)14-31)23(22)24(35)25(36)29(17,30)5/h9,15,17-19,25,31-32,36H,7-8,10-14H2,1-6H3,(H,37,38) |
| InChI Key | ASVBQOYWONHOKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-[7,12-Dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3c6cb090-852e-11ee-89cb-5b51cffd1d42.jpg "2D Structure of 6-[7,12-Dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | - | 0.6792 | 67.92% |
| Blood Brain Barrier | + | 0.9054 | 90.54% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8406 | 84.06% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6463 | 64.63% |
| BSEP inhibitior | + | 0.8456 | 84.56% |
| P-glycoprotein inhibitior | + | 0.5787 | 57.87% |
| P-glycoprotein substrate | - | 0.5570 | 55.70% |
| CYP3A4 substrate | + | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.9057 | 90.57% |
| CYP3A4 inhibition | - | 0.7755 | 77.55% |
| CYP2C9 inhibition | - | 0.9466 | 94.66% |
| CYP2C19 inhibition | - | 0.9591 | 95.91% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.9041 | 90.41% |
| CYP2C8 inhibition | - | 0.5983 | 59.83% |
| CYP inhibitory promiscuity | - | 0.9389 | 93.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9350 | 93.50% |
| Skin irritation | + | 0.8328 | 83.28% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4030 | 40.30% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6948 | 69.48% |
| skin sensitisation | - | 0.9402 | 94.02% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8264 | 82.64% |
| Acute Oral Toxicity (c) | III | 0.8058 | 80.58% |
| Estrogen receptor binding | + | 0.6288 | 62.88% |
| Androgen receptor binding | + | 0.7567 | 75.67% |
| Thyroid receptor binding | + | 0.5698 | 56.98% |
| Glucocorticoid receptor binding | + | 0.7962 | 79.62% |
| Aromatase binding | + | 0.7937 | 79.37% |
| PPAR gamma | + | 0.5651 | 56.51% |
| Honey bee toxicity | - | 0.7864 | 78.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.08% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.72% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.70% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.39% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.46% | 95.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.98% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.84% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.19% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.75% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.56% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.27% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.03% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.45% | 93.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.79% | 95.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.48% | 96.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.09% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.91% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.59% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.60% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.52% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.27% | 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 | 163064726 |
| LOTUS | LTS0274598 |
| wikiData | Q103816397 |