2-Methyl-4-oxo-6-[3,7,15-trihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15-octahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
| Internal ID | a90a47d8-9f5d-4363-b5f6-db5e8b3e5429 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-methyl-4-oxo-6-[3,7,15-trihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15-octahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O8/c1-15(9-17(32)10-16(2)26(37)38)18-11-23(36)30(6)25-19(33)12-21-27(3,8-7-22(35)28(21,4)14-31)24(25)20(34)13-29(18,30)5/h11,15-16,19,21-23,31,33,35-36H,7-10,12-14H2,1-6H3,(H,37,38) |
| InChI Key | BXIBUGHMPIBQEK-UHFFFAOYSA-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 | 1.10 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-4-oxo-6-[3,7,15-trihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15-octahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/67f93e70-865f-11ee-a49b-1d3a341e5e9f.jpg "2D Structure of 2-Methyl-4-oxo-6-[3,7,15-trihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15-octahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.7222 | 72.22% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8272 | 82.72% |
| OATP2B1 inhibitior | - | 0.7116 | 71.16% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.8454 | 84.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5688 | 56.88% |
| BSEP inhibitior | + | 0.8219 | 82.19% |
| P-glycoprotein inhibitior | - | 0.4685 | 46.85% |
| P-glycoprotein substrate | + | 0.5456 | 54.56% |
| CYP3A4 substrate | + | 0.6600 | 66.00% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.9057 | 90.57% |
| CYP3A4 inhibition | - | 0.8483 | 84.83% |
| CYP2C9 inhibition | - | 0.9221 | 92.21% |
| CYP2C19 inhibition | - | 0.9537 | 95.37% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | - | 0.9354 | 93.54% |
| CYP2C8 inhibition | - | 0.5831 | 58.31% |
| CYP inhibitory promiscuity | - | 0.9164 | 91.64% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9355 | 93.55% |
| Skin irritation | + | 0.6773 | 67.73% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3823 | 38.23% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6315 | 63.15% |
| skin sensitisation | - | 0.9311 | 93.11% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | III | 0.7433 | 74.33% |
| Estrogen receptor binding | + | 0.7155 | 71.55% |
| Androgen receptor binding | + | 0.7120 | 71.20% |
| Thyroid receptor binding | + | 0.5365 | 53.65% |
| Glucocorticoid receptor binding | + | 0.7813 | 78.13% |
| Aromatase binding | + | 0.7235 | 72.35% |
| PPAR gamma | + | 0.5740 | 57.40% |
| Honey bee toxicity | - | 0.7915 | 79.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 | 97.89% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.52% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.18% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.19% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.07% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.53% | 94.75% |
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 | 163064754 |
| LOTUS | LTS0151193 |
| wikiData | Q103817103 |