6-[12-Hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
| Internal ID | be15ac2d-1b7f-46ce-ad23-f2a118aadd54 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52O8/c1-19(21(3)31(40)41)10-11-20(2)22-12-15-34(7)30-23(16-26(37)35(22,34)8)33(6)14-13-27(43-29(39)18-28(38)42-9)32(4,5)25(33)17-24(30)36/h20-22,25-27,37H,1,10-18H2,2-9H3,(H,40,41) |
| InChI Key | SVNICXKSXGSPGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O8 |
| Molecular Weight | 600.80 g/mol |
| Exact Mass | 600.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 6-[12-Hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6ca7bca0-8212-11ee-9191-bd58d501460f.jpg "2D Structure of 6-[12-Hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.8148 | 81.48% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8019 | 80.19% |
| OATP2B1 inhibitior | - | 0.5671 | 56.71% |
| OATP1B1 inhibitior | + | 0.7905 | 79.05% |
| OATP1B3 inhibitior | - | 0.4184 | 41.84% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8550 | 85.50% |
| P-glycoprotein inhibitior | + | 0.7629 | 76.29% |
| P-glycoprotein substrate | + | 0.5793 | 57.93% |
| CYP3A4 substrate | + | 0.7137 | 71.37% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.9024 | 90.24% |
| CYP3A4 inhibition | - | 0.6946 | 69.46% |
| CYP2C9 inhibition | - | 0.8153 | 81.53% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | - | 0.7656 | 76.56% |
| CYP2C8 inhibition | + | 0.5418 | 54.18% |
| CYP inhibitory promiscuity | - | 0.8749 | 87.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6729 | 67.29% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | + | 0.6187 | 61.87% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3745 | 37.45% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | - | 0.7952 | 79.52% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7151 | 71.51% |
| Acute Oral Toxicity (c) | I | 0.7195 | 71.95% |
| Estrogen receptor binding | + | 0.7103 | 71.03% |
| Androgen receptor binding | + | 0.7426 | 74.26% |
| Thyroid receptor binding | - | 0.4922 | 49.22% |
| Glucocorticoid receptor binding | + | 0.7874 | 78.74% |
| Aromatase binding | + | 0.8035 | 80.35% |
| PPAR gamma | + | 0.6874 | 68.74% |
| Honey bee toxicity | - | 0.6919 | 69.19% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 98.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.81% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.79% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.24% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.74% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.04% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.30% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.71% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.83% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.18% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.20% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.51% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.54% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.07% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.00% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.34% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.98% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.40% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.90% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.81% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.71% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.55% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.45% | 94.33% |
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 | 163067906 |
| LOTUS | LTS0178070 |
| wikiData | Q104197705 |