6-Methyl-5-methylidene-2-[4,4,10,13,14-pentamethyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
| Internal ID | 58baf65a-ef7b-4c05-abbf-8ded81facf92 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-methyl-5-methylidene-2-[4,4,10,13,14-pentamethyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H58O9/c1-19(2)20(3)9-10-21(32(43)44)22-11-16-37(8)28-23(12-15-36(22,37)7)35(6)14-13-27(39)34(4,5)26(35)17-24(28)45-33-31(42)30(41)29(40)25(18-38)46-33/h19,21-22,24-26,29-31,33,38,40-42H,3,9-18H2,1-2,4-8H3,(H,43,44) |
| InChI Key | JKVGGNOEBKONBL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H58O9 |
| Molecular Weight | 646.80 g/mol |
| Exact Mass | 646.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 6-Methyl-5-methylidene-2-[4,4,10,13,14-pentamethyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/191333f0-81c0-11ee-8de0-852fe5644cb1.jpg "2D Structure of 6-Methyl-5-methylidene-2-[4,4,10,13,14-pentamethyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8455 | 84.55% |
| Caco-2 | - | 0.7936 | 79.36% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.8658 | 86.58% |
| OATP2B1 inhibitior | - | 0.5743 | 57.43% |
| OATP1B1 inhibitior | + | 0.8040 | 80.40% |
| OATP1B3 inhibitior | - | 0.2899 | 28.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5058 | 50.58% |
| BSEP inhibitior | - | 0.5183 | 51.83% |
| P-glycoprotein inhibitior | + | 0.7053 | 70.53% |
| P-glycoprotein substrate | - | 0.5710 | 57.10% |
| CYP3A4 substrate | + | 0.7069 | 70.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.7781 | 77.81% |
| CYP2C9 inhibition | - | 0.7544 | 75.44% |
| CYP2C19 inhibition | - | 0.8772 | 87.72% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.7852 | 78.52% |
| CYP2C8 inhibition | + | 0.6266 | 62.66% |
| CYP inhibitory promiscuity | - | 0.8951 | 89.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7071 | 70.71% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6324 | 63.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3609 | 36.09% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9084 | 90.84% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5093 | 50.93% |
| Acute Oral Toxicity (c) | III | 0.7190 | 71.90% |
| Estrogen receptor binding | + | 0.7064 | 70.64% |
| Androgen receptor binding | + | 0.7409 | 74.09% |
| Thyroid receptor binding | - | 0.5505 | 55.05% |
| Glucocorticoid receptor binding | + | 0.6454 | 64.54% |
| Aromatase binding | + | 0.6803 | 68.03% |
| PPAR gamma | + | 0.6183 | 61.83% |
| Honey bee toxicity | - | 0.6724 | 67.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 98.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.31% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.11% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.53% | 97.25% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.51% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.39% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.17% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.17% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.98% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.70% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.30% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.95% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.89% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.06% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.05% | 93.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.54% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.76% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.15% | 96.47% |
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 | 73804787 |
| LOTUS | LTS0004809 |
| wikiData | Q104169642 |