(5S,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,12,15,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
| Internal ID | 99236c81-cfc4-4461-9c75-7365f00a87bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5S,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,12,15,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O4/c1-19(8-7-9-20(17-31)18-32)26-23(33)16-30(6)22-10-11-24-27(2,3)25(34)13-14-28(24,4)21(22)12-15-29(26,30)5/h9-10,12,19,24,26,31-32H,7-8,11,13-18H2,1-6H3/t19-,24-,26+,28-,29-,30+/m1/s1 |
| InChI Key | KWZNLJRIABJHPG-RWJZXRPQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (5S,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,12,15,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0571cd90-857c-11ee-b1ad-2966840ef6b7.jpg "2D Structure of (5S,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,12,15,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.5525 | 55.25% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8439 | 84.39% |
| OATP1B3 inhibitior | + | 0.8434 | 84.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5303 | 53.03% |
| BSEP inhibitior | + | 0.8994 | 89.94% |
| P-glycoprotein inhibitior | + | 0.7024 | 70.24% |
| P-glycoprotein substrate | - | 0.5904 | 59.04% |
| CYP3A4 substrate | + | 0.6466 | 64.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8292 | 82.92% |
| CYP3A4 inhibition | - | 0.9179 | 91.79% |
| CYP2C9 inhibition | - | 0.8709 | 87.09% |
| CYP2C19 inhibition | - | 0.9196 | 91.96% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.9128 | 91.28% |
| CYP2C8 inhibition | - | 0.5989 | 59.89% |
| CYP inhibitory promiscuity | - | 0.8573 | 85.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6893 | 68.93% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9521 | 95.21% |
| Skin irritation | - | 0.5712 | 57.12% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7276 | 72.76% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7491 | 74.91% |
| skin sensitisation | - | 0.8731 | 87.31% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4754 | 47.54% |
| Acute Oral Toxicity (c) | III | 0.7339 | 73.39% |
| Estrogen receptor binding | + | 0.7543 | 75.43% |
| Androgen receptor binding | + | 0.7058 | 70.58% |
| Thyroid receptor binding | + | 0.7382 | 73.82% |
| Glucocorticoid receptor binding | + | 0.8455 | 84.55% |
| Aromatase binding | + | 0.8032 | 80.32% |
| PPAR gamma | + | 0.6433 | 64.33% |
| Honey bee toxicity | - | 0.7888 | 78.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.06% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.68% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.35% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.37% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.85% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.55% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.78% | 90.08% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.22% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.00% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.43% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162989236 |
| LOTUS | LTS0242819 |
| wikiData | Q105147232 |