4-[3-hydroxy-2-oxo-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one
| Internal ID | cdd98381-78cc-43c0-8e9a-9d87e23f07ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-[3-hydroxy-2-oxo-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-23,31-32,35-36H,6-10,12-13H2,1-5H3 |
| InChI Key | RTGDGVVYWQUBLM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O8 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[3-hydroxy-2-oxo-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0e946430-86c4-11ee-b81c-3f8d4278e001.jpg "2D Structure of 4-[3-hydroxy-2-oxo-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | - | 0.6824 | 68.24% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8150 | 81.50% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8412 | 84.12% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5803 | 58.03% |
| BSEP inhibitior | + | 0.7263 | 72.63% |
| P-glycoprotein inhibitior | + | 0.5997 | 59.97% |
| P-glycoprotein substrate | + | 0.6080 | 60.80% |
| CYP3A4 substrate | + | 0.7114 | 71.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9048 | 90.48% |
| CYP3A4 inhibition | + | 0.5845 | 58.45% |
| CYP2C9 inhibition | - | 0.8404 | 84.04% |
| CYP2C19 inhibition | - | 0.7943 | 79.43% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.7885 | 78.85% |
| CYP2C8 inhibition | - | 0.5963 | 59.63% |
| CYP inhibitory promiscuity | - | 0.9311 | 93.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5064 | 50.64% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | + | 0.7192 | 71.92% |
| Skin corrosion | - | 0.9169 | 91.69% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5093 | 50.93% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5013 | 50.13% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7113 | 71.13% |
| Acute Oral Toxicity (c) | III | 0.3899 | 38.99% |
| Estrogen receptor binding | + | 0.7179 | 71.79% |
| Androgen receptor binding | + | 0.7560 | 75.60% |
| Thyroid receptor binding | + | 0.5830 | 58.30% |
| Glucocorticoid receptor binding | + | 0.7693 | 76.93% |
| Aromatase binding | + | 0.6909 | 69.09% |
| PPAR gamma | - | 0.4857 | 48.57% |
| Honey bee toxicity | - | 0.7772 | 77.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5152 | 51.52% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.29% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.21% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.76% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.53% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.30% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.03% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.63% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.61% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.60% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.50% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.05% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.99% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.68% | 86.92% |
| PubChem | 75072014 |
| LOTUS | LTS0273557 |
| wikiData | Q105245130 |