scalarherbacin A
| Internal ID | 1cf96213-d7f1-4e8f-9f21-d72215a07600 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1S,2S,3R,4aS,4bR,6aS,10aS,10bR,12S,12aS)-2-acetyl-1-formyl-12-hydroxy-4b,7,7,10a,12a-pentamethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O5/c1-16(30)24-18(15-29)28(7)22(13-19(24)33-17(2)31)27(6)12-9-20-25(3,4)10-8-11-26(20,5)21(27)14-23(28)32/h15,18-24,32H,8-14H2,1-7H3/t18-,19+,20-,21+,22-,23-,24-,26-,27+,28+/m0/s1 |
| InChI Key | CITMISFQWNZYKB-KOWBMCPZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H44O5 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL400000 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | - | 0.6016 | 60.16% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8197 | 81.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8548 | 85.48% |
| P-glycoprotein inhibitior | + | 0.6379 | 63.79% |
| P-glycoprotein substrate | - | 0.7658 | 76.58% |
| CYP3A4 substrate | + | 0.6962 | 69.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8356 | 83.56% |
| CYP3A4 inhibition | - | 0.7510 | 75.10% |
| CYP2C9 inhibition | - | 0.8193 | 81.93% |
| CYP2C19 inhibition | - | 0.8828 | 88.28% |
| CYP2D6 inhibition | - | 0.9725 | 97.25% |
| CYP1A2 inhibition | - | 0.7597 | 75.97% |
| CYP2C8 inhibition | - | 0.5774 | 57.74% |
| CYP inhibitory promiscuity | - | 0.9856 | 98.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6867 | 68.67% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9331 | 93.31% |
| Skin irritation | + | 0.6178 | 61.78% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.7165 | 71.65% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4584 | 45.84% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7926 | 79.26% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4563 | 45.63% |
| Acute Oral Toxicity (c) | III | 0.5103 | 51.03% |
| Estrogen receptor binding | + | 0.8360 | 83.60% |
| Androgen receptor binding | + | 0.5534 | 55.34% |
| Thyroid receptor binding | + | 0.5182 | 51.82% |
| Glucocorticoid receptor binding | + | 0.7924 | 79.24% |
| Aromatase binding | + | 0.6993 | 69.93% |
| PPAR gamma | + | 0.6923 | 69.23% |
| Honey bee toxicity | - | 0.6895 | 68.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 92.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.97% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.88% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.75% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.15% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.29% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.84% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.97% | 96.38% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.30% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.23% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.42% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.06% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.34% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.02% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.69% | 94.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.65% | 92.97% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.51% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.40% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.99% | 98.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.42% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
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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| PubChem | 44445344 |
| LOTUS | LTS0221456 |
| wikiData | Q104251789 |