(Z,6R)-6-[(5S,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
| Internal ID | 84acf4b8-0a3e-49db-ae52-98b93c0a1d88 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,6R)-6-[(5S,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O7/c1-19(11-10-12-20(2)30(38)39)23-15-18-33(8)24-13-14-25-31(5,6)26(37)16-17-32(25,7)27(24)28(40-21(3)35)29(34(23,33)9)41-22(4)36/h12,19,23,25,28-29H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12-/t19-,23-,25-,28-,29-,32+,33+,34+/m1/s1 |
| InChI Key | ABJXQXSTZIZQEY-JDZSIZBNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H50O7 |
| Molecular Weight | 570.80 g/mol |
| Exact Mass | 570.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (Z,6R)-6-[(5S,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2fe40fe0-86c8-11ee-8775-df5c6270e67a.jpg "2D Structure of (Z,6R)-6-[(5S,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | - | 0.7072 | 70.72% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8601 | 86.01% |
| OATP2B1 inhibitior | - | 0.5823 | 58.23% |
| OATP1B1 inhibitior | + | 0.7860 | 78.60% |
| OATP1B3 inhibitior | - | 0.4722 | 47.22% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9471 | 94.71% |
| P-glycoprotein inhibitior | + | 0.8333 | 83.33% |
| P-glycoprotein substrate | - | 0.5871 | 58.71% |
| CYP3A4 substrate | + | 0.6741 | 67.41% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.9141 | 91.41% |
| CYP3A4 inhibition | - | 0.7832 | 78.32% |
| CYP2C9 inhibition | - | 0.8854 | 88.54% |
| CYP2C19 inhibition | - | 0.9017 | 90.17% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.7876 | 78.76% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8398 | 83.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6715 | 67.15% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9128 | 91.28% |
| Skin irritation | + | 0.7081 | 70.81% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5816 | 58.16% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | - | 0.7620 | 76.20% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6052 | 60.52% |
| Acute Oral Toxicity (c) | III | 0.5453 | 54.53% |
| Estrogen receptor binding | + | 0.7652 | 76.52% |
| Androgen receptor binding | + | 0.7348 | 73.48% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.8465 | 84.65% |
| Aromatase binding | + | 0.7930 | 79.30% |
| PPAR gamma | + | 0.6760 | 67.60% |
| Honey bee toxicity | - | 0.7481 | 74.81% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.50% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.20% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.41% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.95% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.75% | 95.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.44% | 95.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.22% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.95% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.17% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.06% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.98% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.40% | 98.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.94% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.79% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.42% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.34% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.32% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163023338 |
| LOTUS | LTS0091733 |
| wikiData | Q104908648 |