[(1S,4aR,4bR,6aR,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate
| Internal ID | fe634586-7e1b-479c-a3c2-a52f3bae376f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aR,4bR,6aR,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC2(C1CC=C3C2CCC4(C3CC=C(C4C=O)C=O)C)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CCC[C@]2([C@H]1CC=C3[C@@H]2CC[C@@]4([C@H]3CC=C([C@@H]4C=O)C=O)C)C)C |
| InChI | InChI=1S/C26H36O4/c1-17(29)30-16-24(2)11-5-12-26(4)21-10-13-25(3)20(19(21)7-9-23(24)26)8-6-18(14-27)22(25)15-28/h6-7,14-15,20-23H,5,8-13,16H2,1-4H3/t20-,21-,22-,23-,24+,25+,26+/m0/s1 |
| InChI Key | TYAAQNFJICIASZ-WOAYRZOOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O4 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,4aR,4bR,6aR,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/15fc5200-8634-11ee-8efb-91b2258ea02e.jpg "2D Structure of [(1S,4aR,4bR,6aR,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.5519 | 55.19% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7784 | 77.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7891 | 78.91% |
| OATP1B3 inhibitior | + | 0.8317 | 83.17% |
| MATE1 inhibitior | + | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9888 | 98.88% |
| P-glycoprotein inhibitior | + | 0.7684 | 76.84% |
| P-glycoprotein substrate | - | 0.6941 | 69.41% |
| CYP3A4 substrate | + | 0.6558 | 65.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9036 | 90.36% |
| CYP3A4 inhibition | - | 0.7880 | 78.80% |
| CYP2C9 inhibition | - | 0.6979 | 69.79% |
| CYP2C19 inhibition | - | 0.7232 | 72.32% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.5677 | 56.77% |
| CYP inhibitory promiscuity | - | 0.5162 | 51.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5644 | 56.44% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9678 | 96.78% |
| Skin irritation | - | 0.6632 | 66.32% |
| Skin corrosion | - | 0.9840 | 98.40% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8867 | 88.67% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6422 | 64.22% |
| skin sensitisation | - | 0.6694 | 66.94% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6632 | 66.32% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7434 | 74.34% |
| Acute Oral Toxicity (c) | III | 0.7030 | 70.30% |
| Estrogen receptor binding | + | 0.8335 | 83.35% |
| Androgen receptor binding | + | 0.5437 | 54.37% |
| Thyroid receptor binding | + | 0.5643 | 56.43% |
| Glucocorticoid receptor binding | + | 0.8145 | 81.45% |
| Aromatase binding | + | 0.5746 | 57.46% |
| PPAR gamma | + | 0.6086 | 60.86% |
| Honey bee toxicity | - | 0.8452 | 84.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.93% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.59% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.52% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.36% | 91.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.22% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.92% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.11% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.93% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.69% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.47% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.75% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.90% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.72% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163073227 |
| LOTUS | LTS0214651 |
| wikiData | Q105267194 |