6-(3,15-Dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methylhept-2-enoic acid
| Internal ID | 9bdb4d2a-f719-45f1-8774-76484e0843f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O6/c1-17(25(34)35)9-8-13-29(6,36)21-15-23(33)30(7)18-10-11-20-26(2,3)22(32)12-14-27(20,4)24(18)19(31)16-28(21,30)5/h9,20-23,32-33,36H,8,10-16H2,1-7H3,(H,34,35) |
| InChI Key | MVAPDQHLSIGXSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O6 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(3,15-Dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6f26c360-8581-11ee-8555-e3455d800531.jpg "2D Structure of 6-(3,15-Dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.5886 | 58.86% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8336 | 83.36% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9353 | 93.53% |
| P-glycoprotein inhibitior | - | 0.4821 | 48.21% |
| P-glycoprotein substrate | - | 0.6597 | 65.97% |
| CYP3A4 substrate | + | 0.6843 | 68.43% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.9116 | 91.16% |
| 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 | + | 0.5522 | 55.22% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9357 | 93.57% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6567 | 65.67% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6592 | 65.92% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7398 | 73.98% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.6875 | 68.75% |
| Androgen receptor binding | + | 0.6798 | 67.98% |
| Thyroid receptor binding | + | 0.6664 | 66.64% |
| Glucocorticoid receptor binding | + | 0.7804 | 78.04% |
| Aromatase binding | + | 0.7968 | 79.68% |
| PPAR gamma | + | 0.6274 | 62.74% |
| Honey bee toxicity | - | 0.7769 | 77.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.27% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.02% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.98% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.58% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.46% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.42% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.32% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.88% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.64% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.75% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.43% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.40% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.30% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.36% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.56% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.52% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.45% | 99.23% |
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 | 162815092 |
| LOTUS | LTS0268015 |
| wikiData | Q104172089 |