(Z,6R)-6-[(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal
| Internal ID | a5b710ba-15ef-445f-ab68-170fc82d8397 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,6R)-6-[(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-13-16-29(6)22-11-12-24-27(3,4)25(33)14-15-28(24,5)26(22)23(32)17-30(21,29)7/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9-/t20-,21-,24-,25+,28+,29+,30-/m1/s1 |
| InChI Key | CFBBUWFXWSYJHB-MAHJNVOUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (Z,6R)-6-[(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/f4b0d2c0-8582-11ee-82fa-d3f613b12dee.jpg "2D Structure of (Z,6R)-6-[(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5985 | 59.85% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8647 | 86.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9829 | 98.29% |
| P-glycoprotein inhibitior | + | 0.7188 | 71.88% |
| P-glycoprotein substrate | - | 0.6212 | 62.12% |
| CYP3A4 substrate | + | 0.6748 | 67.48% |
| CYP2C9 substrate | - | 0.7636 | 76.36% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.7998 | 79.98% |
| CYP2C9 inhibition | - | 0.8863 | 88.63% |
| CYP2C19 inhibition | - | 0.8374 | 83.74% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.9730 | 97.30% |
| CYP2C8 inhibition | - | 0.7464 | 74.64% |
| CYP inhibitory promiscuity | - | 0.7918 | 79.18% |
| UGT catelyzed | - | 0.7638 | 76.38% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6043 | 60.43% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9491 | 94.91% |
| Skin irritation | + | 0.6547 | 65.47% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7499 | 74.99% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7072 | 70.72% |
| skin sensitisation | - | 0.5966 | 59.66% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6883 | 68.83% |
| Acute Oral Toxicity (c) | III | 0.6604 | 66.04% |
| Estrogen receptor binding | + | 0.7816 | 78.16% |
| Androgen receptor binding | + | 0.7230 | 72.30% |
| Thyroid receptor binding | + | 0.7294 | 72.94% |
| Glucocorticoid receptor binding | + | 0.8744 | 87.44% |
| Aromatase binding | + | 0.7983 | 79.83% |
| PPAR gamma | + | 0.6277 | 62.77% |
| Honey bee toxicity | - | 0.7669 | 76.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.38% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.22% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.15% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.69% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.13% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.38% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.32% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.67% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.78% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.97% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.34% | 90.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.93% | 95.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.68% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.73% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162912754 |
| LOTUS | LTS0166343 |
| wikiData | Q104956285 |