(E,6R)-4-hydroxy-2-methyl-6-[(3S,7S,12S,14R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
| Internal ID | 8428e28e-3225-49e7-a0a4-3ce5e78b76a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-4-hydroxy-2-methyl-6-[(3S,7S,12S,14R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-20,25,31-33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+/t14-,16?,17?,18+,19?,20+,25-,28?,29?,30+/m1/s1 |
| InChI Key | SFQSUCWHIWDMMD-NIVHMJOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (E,6R)-4-hydroxy-2-methyl-6-[(3S,7S,12S,14R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7349f4c0-81b3-11ee-bcca-65756110304d.jpg "2D Structure of (E,6R)-4-hydroxy-2-methyl-6-[(3S,7S,12S,14R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.7439 | 74.39% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8674 | 86.74% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | - | 0.2770 | 27.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.6109 | 61.09% |
| P-glycoprotein inhibitior | - | 0.4561 | 45.61% |
| P-glycoprotein substrate | - | 0.5634 | 56.34% |
| CYP3A4 substrate | + | 0.6777 | 67.77% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8166 | 81.66% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.9535 | 95.35% |
| CYP2C8 inhibition | + | 0.4852 | 48.52% |
| CYP inhibitory promiscuity | - | 0.9056 | 90.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | + | 0.7398 | 73.98% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5302 | 53.02% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7226 | 72.26% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6317 | 63.17% |
| Acute Oral Toxicity (c) | III | 0.5315 | 53.15% |
| Estrogen receptor binding | + | 0.6665 | 66.65% |
| Androgen receptor binding | + | 0.7538 | 75.38% |
| Thyroid receptor binding | + | 0.5860 | 58.60% |
| Glucocorticoid receptor binding | + | 0.7770 | 77.70% |
| Aromatase binding | + | 0.7917 | 79.17% |
| PPAR gamma | + | 0.6120 | 61.20% |
| Honey bee toxicity | - | 0.7169 | 71.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6190 | 61.90% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.93% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.78% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.36% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.04% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.07% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.81% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.49% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.55% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.90% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.87% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.92% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.48% | 97.79% |
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 | 5317509 |
| LOTUS | LTS0148626 |
| wikiData | Q105251961 |