(3,4,5-Trihydroxyoxan-2-yl) 6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-5-enoate
| Internal ID | 6e8b7a9e-8703-4b5b-a5bb-6466686339fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3,4,5-trihydroxyoxan-2-yl) 6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-5-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H54O7/c1-20(2)9-8-10-21(30(40)42-31-29(39)28(38)25(36)19-41-31)22-13-17-35(7)24-11-12-26-32(3,4)27(37)15-16-33(26,5)23(24)14-18-34(22,35)6/h9,21-22,25-26,28-29,31,36,38-39H,8,10-19H2,1-7H3 |
| InChI Key | FTPANSKMWIDRLL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O7 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3,4,5-Trihydroxyoxan-2-yl) 6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-5-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/180b3ee0-81f5-11ee-b5a6-77636c08fdf0.jpg "2D Structure of (3,4,5-Trihydroxyoxan-2-yl) 6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-5-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9076 | 90.76% |
| Caco-2 | - | 0.7726 | 77.26% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8770 | 87.70% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.7547 | 75.47% |
| OATP1B3 inhibitior | + | 0.8670 | 86.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6350 | 63.50% |
| BSEP inhibitior | + | 0.6951 | 69.51% |
| P-glycoprotein inhibitior | + | 0.7528 | 75.28% |
| P-glycoprotein substrate | - | 0.5732 | 57.32% |
| CYP3A4 substrate | + | 0.7109 | 71.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.8342 | 83.42% |
| CYP2C9 inhibition | - | 0.7880 | 78.80% |
| CYP2C19 inhibition | - | 0.9073 | 90.73% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.8491 | 84.91% |
| CYP2C8 inhibition | + | 0.6096 | 60.96% |
| CYP inhibitory promiscuity | - | 0.9289 | 92.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6859 | 68.59% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9342 | 93.42% |
| Skin irritation | + | 0.5573 | 55.73% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | + | 0.5468 | 54.68% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4195 | 41.95% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6640 | 66.40% |
| skin sensitisation | - | 0.9050 | 90.50% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6418 | 64.18% |
| Acute Oral Toxicity (c) | III | 0.5667 | 56.67% |
| Estrogen receptor binding | + | 0.7443 | 74.43% |
| Androgen receptor binding | + | 0.7368 | 73.68% |
| Thyroid receptor binding | - | 0.5079 | 50.79% |
| Glucocorticoid receptor binding | + | 0.7643 | 76.43% |
| Aromatase binding | + | 0.7005 | 70.05% |
| PPAR gamma | + | 0.5688 | 56.88% |
| Honey bee toxicity | - | 0.6991 | 69.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 95.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.37% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.76% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.61% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.93% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.98% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.41% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.27% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.84% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.99% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.66% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.95% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.87% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.80% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.69% | 91.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.43% | 95.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.39% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 81.27% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.90% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.32% | 96.90% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.19% | 98.33% |
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 | 72783605 |
| LOTUS | LTS0074179 |
| wikiData | Q105001186 |