Alisol C
| Internal ID | e0d24109-68f1-4a6d-baeb-05080a207335 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1 |
| InChI Key | DORJGGFFCMZTHW-KXVAGGRESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 30489-27-1 |
| RefChem:110710 |
| (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-Dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione |
| (8alpha,9beta,14beta,23S,24R)-11beta,23-Dihydroxy-24,25-epoxy-5alpha-dammar-13(17)-ene-3,16-dione |
| orb1684779 |
| SCHEMBL29351006 |
| DTXSID401318725 |
| HY-N6570 |
| AKOS040760261 |
| FS-7798 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.6119 | 61.19% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7272 | 72.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8329 | 83.29% |
| OATP1B3 inhibitior | + | 0.9734 | 97.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5564 | 55.64% |
| BSEP inhibitior | + | 0.6302 | 63.02% |
| P-glycoprotein inhibitior | - | 0.4429 | 44.29% |
| P-glycoprotein substrate | - | 0.5670 | 56.70% |
| CYP3A4 substrate | + | 0.6707 | 67.07% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.6655 | 66.55% |
| CYP2C9 inhibition | - | 0.8152 | 81.52% |
| CYP2C19 inhibition | - | 0.8630 | 86.30% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | - | 0.7955 | 79.55% |
| CYP2C8 inhibition | - | 0.5760 | 57.60% |
| CYP inhibitory promiscuity | - | 0.8648 | 86.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5449 | 54.49% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | + | 0.6207 | 62.07% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5767 | 57.67% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7794 | 77.94% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.7439 | 74.39% |
| Acute Oral Toxicity (c) | I | 0.4521 | 45.21% |
| Estrogen receptor binding | + | 0.7622 | 76.22% |
| Androgen receptor binding | + | 0.7372 | 73.72% |
| Thyroid receptor binding | + | 0.5894 | 58.94% |
| Glucocorticoid receptor binding | + | 0.7535 | 75.35% |
| Aromatase binding | + | 0.7417 | 74.17% |
| PPAR gamma | + | 0.5411 | 54.11% |
| Honey bee toxicity | - | 0.7801 | 78.01% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 97.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.11% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.54% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.21% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.59% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.06% | 90.71% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.73% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.64% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.14% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.89% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.66% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.67% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.82% | 90.08% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.37% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.21% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.67% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.57% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.12% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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