CID 20055989
| Internal ID | 8ef9ac61-c808-4ea7-a333-18b9bb9cc4c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-22,27,36H,9-14H2,1-8H3,(H,39,40)/t15-,16?,19-,21+,22+,27-,30+,31+,32+/m1/s1 |
| InChI Key | YCXUCEXEMJPDRZ-YIRLAGBYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C32H44O9 |
| Molecular Weight | 572.70 g/mol |
| Exact Mass | 572.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| SCHEMBL2158838 |
| BDBM50359044 |
| (6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.7709 | 77.09% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8814 | 88.14% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8728 | 87.28% |
| OATP1B3 inhibitior | - | 0.3808 | 38.08% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.7386 | 73.86% |
| P-glycoprotein inhibitior | + | 0.7316 | 73.16% |
| P-glycoprotein substrate | - | 0.6044 | 60.44% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.8983 | 89.83% |
| CYP3A4 inhibition | - | 0.7688 | 76.88% |
| CYP2C9 inhibition | - | 0.8409 | 84.09% |
| CYP2C19 inhibition | - | 0.8869 | 88.69% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.9149 | 91.49% |
| CYP2C8 inhibition | - | 0.6124 | 61.24% |
| CYP inhibitory promiscuity | - | 0.8579 | 85.79% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9183 | 91.83% |
| Skin irritation | + | 0.7074 | 70.74% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.6392 | 63.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4822 | 48.22% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7797 | 77.97% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7423 | 74.23% |
| Acute Oral Toxicity (c) | IV | 0.4454 | 44.54% |
| Estrogen receptor binding | + | 0.6673 | 66.73% |
| Androgen receptor binding | + | 0.7050 | 70.50% |
| Thyroid receptor binding | + | 0.5655 | 56.55% |
| Glucocorticoid receptor binding | + | 0.7886 | 78.86% |
| Aromatase binding | + | 0.7690 | 76.90% |
| PPAR gamma | + | 0.6359 | 63.59% |
| Honey bee toxicity | - | 0.7184 | 71.84% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1825 | P01375 | TNF-alpha |
2.45 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.38% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.66% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.36% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.31% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.02% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.29% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.05% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.67% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.31% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.01% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.86% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.80% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.55% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.53% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.46% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.19% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.01% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 20055989 |
| LOTUS | LTS0230422 |
| wikiData | Q105346581 |