3-O-Deacetylluffasterol B
| Internal ID | 65ddcdee-e39d-4f52-b6c3-cfcb03d0039c |
| 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]-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]acetaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O4/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/h7-8,14-15,17-20,22-24,30H,9-13,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,26+,27+,28-/m0/s1 |
| InChI Key | CZZPXDDQEIHYNY-QIBDZGQISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O4 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 66.90 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 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)-5-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-1-methylcyclopentyl)acetaldehyde |
| 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]-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]acetaldehyde |
| RefChem:95133 |
| CHEMBL470348 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.5284 | 52.84% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7221 | 72.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7962 | 79.62% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8555 | 85.55% |
| P-glycoprotein inhibitior | + | 0.6466 | 64.66% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6845 | 68.45% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.6520 | 65.20% |
| CYP2C9 inhibition | - | 0.7151 | 71.51% |
| CYP2C19 inhibition | - | 0.8414 | 84.14% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.8452 | 84.52% |
| CYP2C8 inhibition | + | 0.4895 | 48.95% |
| CYP inhibitory promiscuity | - | 0.8895 | 88.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6473 | 64.73% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9590 | 95.90% |
| Skin irritation | - | 0.5623 | 56.23% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6452 | 64.52% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5757 | 57.57% |
| skin sensitisation | - | 0.7346 | 73.46% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5119 | 51.19% |
| Acute Oral Toxicity (c) | I | 0.4456 | 44.56% |
| Estrogen receptor binding | + | 0.8073 | 80.73% |
| Androgen receptor binding | + | 0.7076 | 70.76% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | + | 0.7293 | 72.93% |
| Aromatase binding | + | 0.5226 | 52.26% |
| PPAR gamma | + | 0.5601 | 56.01% |
| Honey bee toxicity | - | 0.6979 | 69.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 96.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.01% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.56% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.65% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.60% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.96% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.34% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.36% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.98% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.47% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.03% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10741876 |
| LOTUS | LTS0024400 |
| wikiData | Q104973339 |