4,4,14alpha-Trimethyl-3,7-dioxo-5alpha-chol-8-en-24-oic acid
| Internal ID | 2b398cd2-faa2-4f91-af61-80cbd0ac032e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O4/c1-16(7-8-22(30)31)17-9-14-27(6)23-18(10-13-26(17,27)5)25(4)12-11-21(29)24(2,3)20(25)15-19(23)28/h16-17,20H,7-15H2,1-6H3,(H,30,31)/t16-,17-,20+,25-,26-,27+/m1/s1 |
| InChI Key | JTEXACAUXDMYDF-GAEDQJCFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 4,4,14alpha-trimethyl-3,7-dioxo-5alpha-chol-8-en-24-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.6174 | 61.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8669 | 86.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7937 | 79.37% |
| OATP1B3 inhibitior | - | 0.2261 | 22.61% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.7675 | 76.75% |
| P-glycoprotein inhibitior | - | 0.4632 | 46.32% |
| P-glycoprotein substrate | - | 0.7119 | 71.19% |
| CYP3A4 substrate | + | 0.6373 | 63.73% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.9114 | 91.14% |
| CYP3A4 inhibition | - | 0.8372 | 83.72% |
| CYP2C9 inhibition | - | 0.9261 | 92.61% |
| CYP2C19 inhibition | - | 0.9670 | 96.70% |
| CYP2D6 inhibition | - | 0.9672 | 96.72% |
| CYP1A2 inhibition | - | 0.9759 | 97.59% |
| CYP2C8 inhibition | - | 0.6301 | 63.01% |
| CYP inhibitory promiscuity | - | 0.9395 | 93.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6945 | 69.45% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9396 | 93.96% |
| Skin irritation | + | 0.6809 | 68.09% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6590 | 65.90% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6233 | 62.33% |
| skin sensitisation | - | 0.6279 | 62.79% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8142 | 81.42% |
| Acute Oral Toxicity (c) | III | 0.6024 | 60.24% |
| Estrogen receptor binding | + | 0.6876 | 68.76% |
| Androgen receptor binding | + | 0.7205 | 72.05% |
| Thyroid receptor binding | + | 0.6742 | 67.42% |
| Glucocorticoid receptor binding | + | 0.8643 | 86.43% |
| Aromatase binding | + | 0.7847 | 78.47% |
| PPAR gamma | + | 0.6322 | 63.22% |
| Honey bee toxicity | - | 0.8366 | 83.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 98.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.50% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.57% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.50% | 93.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.07% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.19% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.13% | 82.69% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.99% | 98.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.87% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.93% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.22% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.90% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.41% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.04% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.49% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.40% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.24% | 85.11% |
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 | 46910045 |
| LOTUS | LTS0226162 |
| wikiData | Q77494518 |