6-(3,12-Dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
| Internal ID | 89bc2b9b-2364-4b27-9f87-90f225c3c2a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1=CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)O)C)C |
| SMILES (Isomeric) | CC(CC(=O)CC(C)C(=O)O)C1=CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)O)C)C |
| InChI | InChI=1S/C30H40O8/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/h12,14-15,19-20,25,33,36H,8-11,13H2,1-7H3,(H,37,38) |
| InChI Key | XOWZEGQXFDYEEB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O8 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-(3,12-Dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/776a2220-83ca-11ee-bcd6-effb87a6db81.jpg "2D Structure of 6-(3,12-Dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.6891 | 68.91% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8674 | 86.74% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8754 | 87.54% |
| OATP1B3 inhibitior | - | 0.2770 | 27.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.8128 | 81.28% |
| P-glycoprotein inhibitior | + | 0.5977 | 59.77% |
| P-glycoprotein substrate | - | 0.5488 | 54.88% |
| CYP3A4 substrate | + | 0.6450 | 64.50% |
| 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 | - | 0.6794 | 67.94% |
| CYP inhibitory promiscuity | - | 0.9056 | 90.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9374 | 93.74% |
| Skin irritation | + | 0.7398 | 73.98% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4447 | 44.47% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6073 | 60.73% |
| skin sensitisation | - | 0.7226 | 72.26% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8229 | 82.29% |
| Acute Oral Toxicity (c) | III | 0.5315 | 53.15% |
| Estrogen receptor binding | + | 0.6798 | 67.98% |
| Androgen receptor binding | + | 0.7037 | 70.37% |
| Thyroid receptor binding | + | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | + | 0.8016 | 80.16% |
| Aromatase binding | + | 0.7868 | 78.68% |
| PPAR gamma | + | 0.6118 | 61.18% |
| Honey bee toxicity | - | 0.8497 | 84.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 | 98.57% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.46% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.41% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.08% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.96% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.24% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.16% | 85.14% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.81% | 92.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.60% | 86.33% |
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 | 162815088 |
| LOTUS | LTS0013469 |
| wikiData | Q104201203 |