4-(3,7,11-Trihydroxy-4,4,10,13,14-pentamethyl-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
| Internal ID | 8c86ef07-f0b7-4e92-a78d-bc0d385ea4bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-(3,7,11-trihydroxy-4,4,10,13,14-pentamethyl-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-19,28-30H,7-13H2,1-6H3,(H,32,33) |
| InChI Key | WYUGOKWLBXFMGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O6 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-(3,7,11-Trihydroxy-4,4,10,13,14-pentamethyl-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5f544800-841e-11ee-a9b7-83f54bcc046a.jpg "2D Structure of 4-(3,7,11-Trihydroxy-4,4,10,13,14-pentamethyl-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.5289 | 52.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.7163 | 71.63% |
| P-glycoprotein inhibitior | - | 0.6482 | 64.82% |
| P-glycoprotein substrate | - | 0.6301 | 63.01% |
| CYP3A4 substrate | + | 0.6464 | 64.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9570 | 95.70% |
| CYP2C8 inhibition | - | 0.7335 | 73.35% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.7645 | 76.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4416 | 44.16% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6060 | 60.60% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8418 | 84.18% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.7035 | 70.35% |
| Androgen receptor binding | + | 0.7362 | 73.62% |
| Thyroid receptor binding | + | 0.5745 | 57.45% |
| Glucocorticoid receptor binding | + | 0.8224 | 82.24% |
| Aromatase binding | + | 0.7539 | 75.39% |
| PPAR gamma | + | 0.5245 | 52.45% |
| Honey bee toxicity | - | 0.7984 | 79.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.46% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.57% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.45% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.26% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.66% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.28% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.58% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.13% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.48% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.40% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.16% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.46% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.04% | 98.10% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.54% | 85.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.98% | 92.98% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.52% | 95.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.18% | 98.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.03% | 95.88% |
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 | 162934201 |
| LOTUS | LTS0030123 |
| wikiData | Q104200751 |