(2Z)-2-[(4S,5S,6S,8R,9S,10R,13R,14S,16S)-16-acetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
| Internal ID | 8cbf92a3-a2a3-41e8-82ab-3b3141347ce2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | (2Z)-2-[(4S,5S,6S,8R,9S,10R,13R,14S,16S)-16-acetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42O7/c1-16(2)9-8-10-19(28(36)37)24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(34)27(35)31(23,7)30(20,6)15-22(24)38-18(4)32/h9,13-14,17,20,22-23,25-26,34H,8,10-12,15H2,1-7H3,(H,36,37)/b24-19-/t17-,20+,22+,23+,25-,26+,29-,30+,31+/m1/s1 |
| InChI Key | ZGQQEJUGWPCCHA-PQJOSAKVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O7 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2Z)-2-[(4S,5S,6S,8R,9S,10R,13R,14S,16S)-16-acetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d7cb6a10-8090-11ee-93cf-7fc0c01a3ca7.jpg "2D Structure of (2Z)-2-[(4S,5S,6S,8R,9S,10R,13R,14S,16S)-16-acetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.7216 | 72.16% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8768 | 87.68% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.6855 | 68.55% |
| OATP1B3 inhibitior | - | 0.4944 | 49.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.9603 | 96.03% |
| P-glycoprotein inhibitior | + | 0.7601 | 76.01% |
| P-glycoprotein substrate | - | 0.5135 | 51.35% |
| CYP3A4 substrate | + | 0.6795 | 67.95% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.9133 | 91.33% |
| CYP3A4 inhibition | - | 0.7834 | 78.34% |
| CYP2C9 inhibition | - | 0.8579 | 85.79% |
| CYP2C19 inhibition | - | 0.9035 | 90.35% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.8746 | 87.46% |
| CYP2C8 inhibition | + | 0.4810 | 48.10% |
| CYP inhibitory promiscuity | - | 0.8049 | 80.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9312 | 93.12% |
| Skin irritation | + | 0.6243 | 62.43% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4518 | 45.18% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.7134 | 71.34% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6928 | 69.28% |
| Acute Oral Toxicity (c) | III | 0.4497 | 44.97% |
| Estrogen receptor binding | + | 0.7798 | 77.98% |
| Androgen receptor binding | + | 0.7324 | 73.24% |
| Thyroid receptor binding | + | 0.6122 | 61.22% |
| Glucocorticoid receptor binding | + | 0.8598 | 85.98% |
| Aromatase binding | + | 0.7652 | 76.52% |
| PPAR gamma | + | 0.6724 | 67.24% |
| Honey bee toxicity | - | 0.7087 | 70.87% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 97.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.95% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.00% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.07% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.18% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.50% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.48% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.47% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.56% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.92% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.28% | 99.17% |
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 | 162902632 |
| LOTUS | LTS0064755 |
| wikiData | Q105375372 |