17-[7-Hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 85be96ae-1167-4041-87e5-55d302382262 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(CCC=C(CO)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | CC(CCC=C(CO)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C30H46O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25,31-32H,7-8,11-12,14-19H2,1-6H3 |
| InChI Key | JVGJXXNUVVQEIG-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 17-[7-Hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| B0005-161164 |
![2D Structure of 17-[7-Hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/67200100-876a-11ee-88ec-e76216a6071b.jpg "2D Structure of 17-[7-Hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5090 | 50.90% |
| Blood Brain Barrier | + | 0.7385 | 73.85% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7882 | 78.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8447 | 84.47% |
| OATP1B3 inhibitior | + | 0.8843 | 88.43% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5829 | 58.29% |
| BSEP inhibitior | + | 0.9092 | 90.92% |
| P-glycoprotein inhibitior | + | 0.6491 | 64.91% |
| P-glycoprotein substrate | - | 0.5752 | 57.52% |
| CYP3A4 substrate | + | 0.6545 | 65.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8292 | 82.92% |
| CYP3A4 inhibition | - | 0.9515 | 95.15% |
| CYP2C9 inhibition | - | 0.8243 | 82.43% |
| CYP2C19 inhibition | - | 0.8577 | 85.77% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.8896 | 88.96% |
| CYP2C8 inhibition | - | 0.5944 | 59.44% |
| CYP inhibitory promiscuity | - | 0.7700 | 77.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5978 | 59.78% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9543 | 95.43% |
| Skin irritation | - | 0.6276 | 62.76% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7661 | 76.61% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.8670 | 86.70% |
| skin sensitisation | - | 0.8198 | 81.98% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6577 | 65.77% |
| Acute Oral Toxicity (c) | III | 0.7305 | 73.05% |
| Estrogen receptor binding | + | 0.7646 | 76.46% |
| Androgen receptor binding | + | 0.7099 | 70.99% |
| Thyroid receptor binding | + | 0.7581 | 75.81% |
| Glucocorticoid receptor binding | + | 0.8056 | 80.56% |
| Aromatase binding | + | 0.7533 | 75.33% |
| PPAR gamma | + | 0.6890 | 68.90% |
| Honey bee toxicity | - | 0.8169 | 81.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1825 | P01375 | TNF-alpha |
16.8 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.17% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.18% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.87% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.60% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.48% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.28% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.17% | 90.71% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.90% | 95.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.76% | 90.08% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.16% | 95.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.50% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.12% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.58% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.11% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15602265 |
| LOTUS | LTS0222050 |
| wikiData | Q104169902 |