3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-(3-methyl-5-oxooxolan-3-yl)-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
| Internal ID | 3737cbaa-500a-440c-878b-3726dee8a129 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-(3-methyl-5-oxooxolan-3-yl)-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione |
| SMILES (Canonical) | CC1(C(CCC2(C1CC(C3=C2C(=O)C(C4(C3(C(=O)CC4C5(CC(=O)OC5)C)C)C)O)O)C)O)C |
| SMILES (Isomeric) | CC1(C(CCC2(C1CC(C3=C2C(=O)C(C4(C3(C(=O)CC4C5(CC(=O)OC5)C)C)C)O)O)C)O)C |
| InChI | InChI=1S/C27H38O7/c1-23(2)14-9-13(28)19-20(25(14,4)8-7-16(23)29)21(32)22(33)26(5)15(10-17(30)27(19,26)6)24(3)11-18(31)34-12-24/h13-16,22,28-29,33H,7-12H2,1-6H3 |
| InChI Key | VFLFRNUNYMZADL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O7 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-(3-methyl-5-oxooxolan-3-yl)-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e6334150-85a6-11ee-8f68-35a830d91263.jpg "2D Structure of 3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-(3-methyl-5-oxooxolan-3-yl)-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.5902 | 59.02% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8932 | 89.32% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5907 | 59.07% |
| BSEP inhibitior | + | 0.6361 | 63.61% |
| P-glycoprotein inhibitior | - | 0.6039 | 60.39% |
| P-glycoprotein substrate | - | 0.6693 | 66.93% |
| CYP3A4 substrate | + | 0.6415 | 64.15% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.6935 | 69.35% |
| CYP2C9 inhibition | - | 0.8221 | 82.21% |
| CYP2C19 inhibition | - | 0.9134 | 91.34% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.9057 | 90.57% |
| CYP2C8 inhibition | - | 0.6056 | 60.56% |
| CYP inhibitory promiscuity | - | 0.9072 | 90.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4664 | 46.64% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9124 | 91.24% |
| Skin irritation | + | 0.5588 | 55.88% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5163 | 51.63% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6572 | 65.72% |
| skin sensitisation | - | 0.8732 | 87.32% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6427 | 64.27% |
| Acute Oral Toxicity (c) | III | 0.5924 | 59.24% |
| Estrogen receptor binding | + | 0.6474 | 64.74% |
| Androgen receptor binding | + | 0.7107 | 71.07% |
| Thyroid receptor binding | + | 0.5643 | 56.43% |
| Glucocorticoid receptor binding | + | 0.7846 | 78.46% |
| Aromatase binding | + | 0.7166 | 71.66% |
| PPAR gamma | + | 0.6256 | 62.56% |
| Honey bee toxicity | - | 0.7737 | 77.37% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.60% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.83% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.07% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.00% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.81% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.88% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.77% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.71% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.64% | 82.69% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 87.25% | 88.84% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.43% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.09% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.79% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.95% | 85.30% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.42% | 93.03% |
| CHEMBL204 | P00734 | Thrombin | 81.01% | 96.01% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.95% | 85.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.72% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.12% | 86.00% |
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 | 163073395 |
| LOTUS | LTS0271142 |
| wikiData | Q104199316 |