Scalaradial
| Internal ID | 6c906c57-dc9c-460f-add1-9468ce104dcc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-7,8-diformyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23-,25-,26-,27+/m0/s1 |
| InChI Key | ADWFEADZGIHPDE-QGERINELSA-N |
| Popularity | 35 references in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 53527-28-9 |
| CHEBI:67731 |
| (4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-7,8-diformyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl acetate |
| CCRIS 1710 |
| CHEMBL487005 |
| BDBM50242184 |
| 12-(acetyloxy)-4,4,8-trimethylhomoandrost-16-ene-17,17a-dicarboxaldehyde |
| Q27136204 |
| [(4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-7,8-diformyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate |
| 1,2-Chrysenedicarboxaldehyde, 12-(acetyloxy)-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-4b,7,7,10a,12a-pentamethyl-, (1R,4aS,4bR,6aS,10aS,10bR,12S,12aS)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.5204 | 52.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8458 | 84.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8159 | 81.59% |
| OATP1B3 inhibitior | + | 0.8855 | 88.55% |
| MATE1 inhibitior | + | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9263 | 92.63% |
| P-glycoprotein inhibitior | + | 0.7365 | 73.65% |
| P-glycoprotein substrate | - | 0.8058 | 80.58% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9036 | 90.36% |
| CYP3A4 inhibition | - | 0.6653 | 66.53% |
| CYP2C9 inhibition | - | 0.8664 | 86.64% |
| CYP2C19 inhibition | - | 0.8205 | 82.05% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.9123 | 91.23% |
| CYP2C8 inhibition | + | 0.5761 | 57.61% |
| CYP inhibitory promiscuity | - | 0.8903 | 89.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.6091 | 60.91% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9475 | 94.75% |
| Skin irritation | + | 0.5216 | 52.16% |
| Skin corrosion | - | 0.9785 | 97.85% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8736 | 87.36% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | + | 0.5376 | 53.76% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6452 | 64.52% |
| Acute Oral Toxicity (c) | III | 0.8288 | 82.88% |
| Estrogen receptor binding | + | 0.8732 | 87.32% |
| Androgen receptor binding | + | 0.5788 | 57.88% |
| Thyroid receptor binding | + | 0.6547 | 65.47% |
| Glucocorticoid receptor binding | + | 0.7663 | 76.63% |
| Aromatase binding | + | 0.7052 | 70.52% |
| PPAR gamma | + | 0.7069 | 70.69% |
| Honey bee toxicity | - | 0.7968 | 79.68% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1250402 | O94759 | Transient receptor potential cation channel subfamily M member 2 |
210 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.85% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.83% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.05% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 86.47% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.38% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.69% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.28% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.44% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.56% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.75% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.53% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.05% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.81% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.60% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.58% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21637538 |
| LOTUS | LTS0214182 |
| wikiData | Q27136204 |