(2R,6R)-6-[(5R,7S,10S,12S,13R,14R,17R)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | 0487fa74-1a61-485f-a53f-b1d65cc1ecee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,6R)-6-[(5R,7S,10S,12S,13R,14R,17R)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-19,25,32,36H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17-,18+,19+,25-,28+,29+,30+/m1/s1 |
| InChI Key | LCIUOVOXWPIXOR-IYLGIJJASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 97653-94-6 |
![2D Structure of (2R,6R)-6-[(5R,7S,10S,12S,13R,14R,17R)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ff3db370-8535-11ee-bcc6-d1c0b07b6420.jpg "2D Structure of (2R,6R)-6-[(5R,7S,10S,12S,13R,14R,17R)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.7136 | 71.36% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8674 | 86.74% |
| OATP2B1 inhibitior | - | 0.7088 | 70.88% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | - | 0.2770 | 27.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.7192 | 71.92% |
| P-glycoprotein inhibitior | + | 0.5922 | 59.22% |
| P-glycoprotein substrate | - | 0.6048 | 60.48% |
| CYP3A4 substrate | + | 0.6412 | 64.12% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8166 | 81.66% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.9535 | 95.35% |
| CYP2C8 inhibition | - | 0.6073 | 60.73% |
| CYP inhibitory promiscuity | - | 0.9056 | 90.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9265 | 92.65% |
| Skin irritation | + | 0.7398 | 73.98% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5140 | 51.40% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6842 | 68.42% |
| skin sensitisation | - | 0.7226 | 72.26% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7723 | 77.23% |
| Acute Oral Toxicity (c) | III | 0.5315 | 53.15% |
| Estrogen receptor binding | + | 0.6467 | 64.67% |
| Androgen receptor binding | + | 0.7264 | 72.64% |
| Thyroid receptor binding | + | 0.6169 | 61.69% |
| Glucocorticoid receptor binding | + | 0.7834 | 78.34% |
| Aromatase binding | + | 0.7902 | 79.02% |
| PPAR gamma | + | 0.6044 | 60.44% |
| Honey bee toxicity | - | 0.7535 | 75.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6090 | 60.90% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.15% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.15% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.84% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.30% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.11% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.80% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.20% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.90% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 124518190 |
| LOTUS | LTS0221564 |
| wikiData | Q105149848 |