(2R,3R,6R)-6-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid
| Internal ID | 2b216237-0555-4495-99a7-c8615782afa6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3R,6R)-6-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O5/c1-17(15-23(32)18(2)19(3)27(35)36)20-11-14-30(7)21-9-10-24-28(4,5)25(33)12-13-29(24,6)22(21)16-26(34)31(20,30)8/h17-20,24-26,33-34H,9-16H2,1-8H3,(H,35,36)/t17-,18-,19-,20-,24+,25+,26-,29-,30+,31+/m1/s1 |
| InChI Key | UREYGWKJWUPQSC-XQESRGHGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O5 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R,3R,6R)-6-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e1e41c00-8605-11ee-8138-fd1a55ef7638.jpg "2D Structure of (2R,3R,6R)-6-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6643 | 66.43% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.5650 | 56.50% |
| OATP1B1 inhibitior | + | 0.8357 | 83.57% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.4884 | 48.84% |
| P-glycoprotein substrate | - | 0.6440 | 64.40% |
| CYP3A4 substrate | + | 0.6256 | 62.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9570 | 95.70% |
| CYP2C8 inhibition | - | 0.6432 | 64.32% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6363 | 63.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6874 | 68.74% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5812 | 58.12% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6252 | 62.52% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.6564 | 65.64% |
| Androgen receptor binding | + | 0.7687 | 76.87% |
| Thyroid receptor binding | + | 0.6063 | 60.63% |
| Glucocorticoid receptor binding | + | 0.7565 | 75.65% |
| Aromatase binding | + | 0.7119 | 71.19% |
| PPAR gamma | + | 0.5509 | 55.09% |
| Honey bee toxicity | - | 0.8421 | 84.21% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.00% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.37% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.12% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.55% | 93.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.21% | 92.78% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.16% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.90% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.31% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.45% | 94.45% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.71% | 95.42% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.60% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.42% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.06% | 100.00% |
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 | 162847120 |
| LOTUS | LTS0092156 |
| wikiData | Q105277699 |