3-O-Deacetyl-22,23-Dihydro-24,28-Dehydroluffasterol B
| Internal ID | a20f2bfb-f00b-473a-b01c-83b319e51d58 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 2-[(1R,2R,5R)-2-[(1aS,4aS,7S,8aR)-7-hydroxy-4a-methyl-4-oxo-5,6,7,8-tetrahydro-1aH-naphtho[1,8a-b]oxiren-3-yl]-1-methyl-5-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]cyclopentyl]acetaldehyde |
| SMILES (Canonical) | CC(C)C(=C)C=CC(C)C1CCC(C1(C)CC=O)C2=CC3C4(O3)CC(CCC4(C2=O)C)O |
| SMILES (Isomeric) | C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@H]([C@]1(C)CC=O)C2=C[C@H]3[C@@]4(O3)C[C@H](CC[C@@]4(C2=O)C)O |
| InChI | InChI=1S/C28H40O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h7-8,14-15,17,19-20,22-24,30H,3,9-13,16H2,1-2,4-6H3/b8-7+/t19-,20+,22-,23+,24+,26-,27-,28+/m1/s1 |
| InChI Key | AUSQYKJYXFAPGL-DOILQICDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O4 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.90 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 3-O-deacetyl-22,23-dihydro-24,28-dehydroluffasterol B |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5525 | 55.25% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6853 | 68.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8221 | 82.21% |
| OATP1B3 inhibitior | + | 0.9095 | 90.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9194 | 91.94% |
| P-glycoprotein inhibitior | + | 0.6697 | 66.97% |
| P-glycoprotein substrate | + | 0.5441 | 54.41% |
| CYP3A4 substrate | + | 0.6885 | 68.85% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.5659 | 56.59% |
| CYP2C9 inhibition | - | 0.6965 | 69.65% |
| CYP2C19 inhibition | - | 0.8089 | 80.89% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.8133 | 81.33% |
| CYP2C8 inhibition | + | 0.5409 | 54.09% |
| CYP inhibitory promiscuity | - | 0.8983 | 89.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6649 | 66.49% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9646 | 96.46% |
| Skin irritation | - | 0.5676 | 56.76% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7261 | 72.61% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5795 | 57.95% |
| skin sensitisation | - | 0.7258 | 72.58% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6808 | 68.08% |
| Acute Oral Toxicity (c) | I | 0.4538 | 45.38% |
| Estrogen receptor binding | + | 0.7941 | 79.41% |
| Androgen receptor binding | + | 0.6960 | 69.60% |
| Thyroid receptor binding | + | 0.6649 | 66.49% |
| Glucocorticoid receptor binding | + | 0.8073 | 80.73% |
| Aromatase binding | + | 0.5808 | 58.08% |
| PPAR gamma | + | 0.5945 | 59.45% |
| Honey bee toxicity | - | 0.6540 | 65.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.66% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.19% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.26% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.79% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.58% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.74% | 92.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.41% | 89.34% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.26% | 99.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.08% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.86% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.44% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.18% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44575442 |
| LOTUS | LTS0161558 |
| wikiData | Q104919111 |