3-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
| Internal ID | d05d86d9-0d2c-448b-a3f4-e0e832335c23 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)C(C(C)C(=O)O)O)C1CC(=O)C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | CC(CC(=O)C(C(C)C(=O)O)O)C1CC(=O)C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H44O7/c1-15(12-19(31)25(35)16(2)26(36)37)18-13-23(34)30(7)17-8-9-21-27(3,4)22(33)10-11-28(21,5)24(17)20(32)14-29(18,30)6/h15-16,18,21-22,25,33,35H,8-14H2,1-7H3,(H,36,37) |
| InChI Key | FMNZGPOZCOZLMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/860a8940-8639-11ee-84b7-dfc9d3e8abf0.jpg "2D Structure of 3-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.6952 | 69.52% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8152 | 81.52% |
| OATP2B1 inhibitior | - | 0.5676 | 56.76% |
| OATP1B1 inhibitior | + | 0.8576 | 85.76% |
| OATP1B3 inhibitior | - | 0.3266 | 32.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | + | 0.7197 | 71.97% |
| P-glycoprotein inhibitior | - | 0.4435 | 44.35% |
| P-glycoprotein substrate | - | 0.5803 | 58.03% |
| CYP3A4 substrate | + | 0.6531 | 65.31% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8266 | 82.66% |
| CYP2C9 inhibition | - | 0.8730 | 87.30% |
| CYP2C19 inhibition | - | 0.8716 | 87.16% |
| CYP2D6 inhibition | - | 0.9606 | 96.06% |
| CYP1A2 inhibition | - | 0.9400 | 94.00% |
| CYP2C8 inhibition | - | 0.6120 | 61.20% |
| CYP inhibitory promiscuity | - | 0.9125 | 91.25% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6886 | 68.86% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | + | 0.7087 | 70.87% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4873 | 48.73% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8060 | 80.60% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7024 | 70.24% |
| Acute Oral Toxicity (c) | I | 0.7332 | 73.32% |
| Estrogen receptor binding | + | 0.6502 | 65.02% |
| Androgen receptor binding | + | 0.6905 | 69.05% |
| Thyroid receptor binding | + | 0.5774 | 57.74% |
| Glucocorticoid receptor binding | + | 0.8009 | 80.09% |
| Aromatase binding | + | 0.7522 | 75.22% |
| PPAR gamma | + | 0.5829 | 58.29% |
| Honey bee toxicity | - | 0.8194 | 81.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 98.05% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.79% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.23% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.24% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.88% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.14% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.11% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.86% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.24% | 97.79% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.03% | 95.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.16% | 85.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.76% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.58% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.10% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.45% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.19% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.99% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.04% | 97.50% |
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 | 162815068 |
| LOTUS | LTS0185851 |
| wikiData | Q104166533 |