(E,6R)-6-[(5S,7R,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal
| Internal ID | 987cc884-18e0-48b4-82e3-b1e837eb18dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-6-[(5S,7R,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal |
| SMILES (Canonical) | CC(CCC=C(C)C=O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C |
| InChI | InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,23-24,32H,8,10-17H2,1-7H3/b19-9+/t20-,21-,23-,24-,28-,29-,30+/m1/s1 |
| InChI Key | ALBRPHJUQRKZLQ-JQWRWUKXSA-N |
| Popularity | 0 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 | 5.90 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (E,6R)-6-[(5S,7R,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/eec800a0-875a-11ee-8d3b-2f2359a87cb4.jpg "2D Structure of (E,6R)-6-[(5S,7R,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.5175 | 51.75% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8177 | 81.77% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.7905 | 79.05% |
| OATP1B3 inhibitior | + | 0.9625 | 96.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9731 | 97.31% |
| P-glycoprotein inhibitior | + | 0.6817 | 68.17% |
| P-glycoprotein substrate | - | 0.5622 | 56.22% |
| CYP3A4 substrate | + | 0.6627 | 66.27% |
| CYP2C9 substrate | - | 0.7636 | 76.36% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.8066 | 80.66% |
| CYP2C9 inhibition | - | 0.8858 | 88.58% |
| CYP2C19 inhibition | - | 0.9014 | 90.14% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.9560 | 95.60% |
| CYP2C8 inhibition | - | 0.5816 | 58.16% |
| CYP inhibitory promiscuity | - | 0.7770 | 77.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6105 | 61.05% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9497 | 94.97% |
| Skin irritation | + | 0.7027 | 70.27% |
| Skin corrosion | - | 0.9504 | 95.04% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7023 | 70.23% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6572 | 65.72% |
| skin sensitisation | - | 0.5851 | 58.51% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7103 | 71.03% |
| Acute Oral Toxicity (c) | III | 0.7823 | 78.23% |
| Estrogen receptor binding | + | 0.7790 | 77.90% |
| Androgen receptor binding | + | 0.7219 | 72.19% |
| Thyroid receptor binding | + | 0.7193 | 71.93% |
| Glucocorticoid receptor binding | + | 0.8699 | 86.99% |
| Aromatase binding | + | 0.7828 | 78.28% |
| PPAR gamma | + | 0.6136 | 61.36% |
| Honey bee toxicity | - | 0.7201 | 72.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 95.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.68% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.56% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.97% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.88% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.89% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.78% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.81% | 90.71% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.61% | 96.03% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.05% | 95.69% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.40% | 91.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.16% | 91.19% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.25% | 94.78% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.62% | 95.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.05% | 97.05% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.76% | 95.92% |
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 | 162928657 |
| LOTUS | LTS0267827 |
| wikiData | Q104913996 |