(2S,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | 091e8eae-c274-4956-ab75-b4b5024adb67 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1=CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)C[C@H](C)C(=O)O)C1=CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C32H48O5/c1-19(17-22(34)18-20(2)28(35)36)23-11-15-32(8)25-9-10-26-29(4,5)27(37-21(3)33)13-14-30(26,6)24(25)12-16-31(23,32)7/h11-12,19-20,25-27H,9-10,13-18H2,1-8H3,(H,35,36)/t19-,20+,25-,26+,27-,30-,31-,32+/m1/s1 |
| InChI Key | NDWKRFXQWMPMBW-KPAHLVLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 7.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/76a1b9b0-7f36-11ee-8d70-df5ba02ac9d4.jpg "2D Structure of (2S,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | - | 0.6813 | 68.13% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8807 | 88.07% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8061 | 80.61% |
| OATP1B3 inhibitior | - | 0.5881 | 58.81% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | + | 0.8573 | 85.73% |
| P-glycoprotein inhibitior | + | 0.7557 | 75.57% |
| P-glycoprotein substrate | - | 0.6791 | 67.91% |
| CYP3A4 substrate | + | 0.6500 | 65.00% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.7961 | 79.61% |
| CYP2C9 inhibition | - | 0.8326 | 83.26% |
| CYP2C19 inhibition | - | 0.9326 | 93.26% |
| CYP2D6 inhibition | - | 0.9646 | 96.46% |
| CYP1A2 inhibition | - | 0.9291 | 92.91% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8799 | 87.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6644 | 66.44% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | + | 0.5837 | 58.37% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7765 | 77.65% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6816 | 68.16% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7193 | 71.93% |
| Acute Oral Toxicity (c) | III | 0.7199 | 71.99% |
| Estrogen receptor binding | + | 0.7629 | 76.29% |
| Androgen receptor binding | + | 0.7015 | 70.15% |
| Thyroid receptor binding | + | 0.6257 | 62.57% |
| Glucocorticoid receptor binding | + | 0.8181 | 81.81% |
| Aromatase binding | + | 0.7822 | 78.22% |
| PPAR gamma | + | 0.6634 | 66.34% |
| Honey bee toxicity | - | 0.8046 | 80.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6005 | 60.05% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.52% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.01% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.13% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.81% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.22% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.84% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.75% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.68% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.97% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 80.61% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.26% | 97.79% |
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 | 162970446 |
| LOTUS | LTS0127048 |
| wikiData | Q105177744 |