(E)-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid
| Internal ID | 0509ee82-1b7d-44e7-8703-da7febdbb0e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E)-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)C(=O)O |
| SMILES (Isomeric) | CC(CC(=O)/C=C(\C)/C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)C(=O)O |
| InChI | InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+ |
| InChI Key | JGWQYLZHPPFHEH-XNTDXEJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 100665-43-8 |
| HY-N1516 |
| AKOS040760405 |
| MS-29519 |
| CS-0017059 |
![2D Structure of (E)-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f3f34f90-83d9-11ee-ac93-d119a8c71e81.jpg "2D Structure of (E)-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.6797 | 67.97% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8682 | 86.82% |
| OATP2B1 inhibitior | - | 0.5743 | 57.43% |
| OATP1B1 inhibitior | + | 0.8439 | 84.39% |
| OATP1B3 inhibitior | - | 0.2738 | 27.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6532 | 65.32% |
| BSEP inhibitior | + | 0.9164 | 91.64% |
| P-glycoprotein inhibitior | + | 0.6204 | 62.04% |
| P-glycoprotein substrate | - | 0.5161 | 51.61% |
| CYP3A4 substrate | + | 0.6568 | 65.68% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8399 | 83.99% |
| CYP2C9 inhibition | - | 0.9390 | 93.90% |
| CYP2C19 inhibition | - | 0.9786 | 97.86% |
| CYP2D6 inhibition | - | 0.9661 | 96.61% |
| CYP1A2 inhibition | - | 0.9735 | 97.35% |
| CYP2C8 inhibition | + | 0.4912 | 49.12% |
| CYP inhibitory promiscuity | - | 0.9231 | 92.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6951 | 69.51% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9184 | 91.84% |
| Skin irritation | + | 0.6542 | 65.42% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4835 | 48.35% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6967 | 69.67% |
| skin sensitisation | - | 0.6190 | 61.90% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8024 | 80.24% |
| Acute Oral Toxicity (c) | III | 0.4449 | 44.49% |
| Estrogen receptor binding | + | 0.6664 | 66.64% |
| Androgen receptor binding | + | 0.6877 | 68.77% |
| Thyroid receptor binding | + | 0.6530 | 65.30% |
| Glucocorticoid receptor binding | + | 0.8349 | 83.49% |
| Aromatase binding | + | 0.8043 | 80.43% |
| PPAR gamma | + | 0.6441 | 64.41% |
| Honey bee toxicity | - | 0.7430 | 74.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.07% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.79% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.13% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 87.84% | 88.84% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.16% | 85.30% |
| CHEMBL5028 | O14672 | ADAM10 | 85.73% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.67% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.48% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.34% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.41% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.77% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.42% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.74% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.70% | 85.14% |
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 | 138911408 |
| LOTUS | LTS0202041 |
| wikiData | Q105127757 |