Citreoanthrasteroide B
| Internal ID | a216a61b-f3d2-4db3-b00a-199b40e9f930 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O/c1-17(2)18(3)7-8-19(4)26-11-12-27-25-15-21-9-10-22(29)16-24(21)20(5)23(25)13-14-28(26,27)6/h7-8,13-15,17-19,22,26-27,29H,9-12,16H2,1-6H3/b8-7+/t18-,19+,22-,26+,27-,28+/m0/s1 |
| InChI Key | GWOAMHMYCJRYMO-NIDOPEEVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40O |
| Molecular Weight | 392.60 g/mol |
| Exact Mass | 392.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6709 | 67.09% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6168 | 61.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8002 | 80.02% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9185 | 91.85% |
| P-glycoprotein inhibitior | + | 0.7533 | 75.33% |
| P-glycoprotein substrate | - | 0.5091 | 50.91% |
| CYP3A4 substrate | + | 0.6505 | 65.05% |
| CYP2C9 substrate | - | 0.8216 | 82.16% |
| CYP2D6 substrate | - | 0.6918 | 69.18% |
| CYP3A4 inhibition | - | 0.8949 | 89.49% |
| CYP2C9 inhibition | - | 0.8525 | 85.25% |
| CYP2C19 inhibition | - | 0.6778 | 67.78% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.5531 | 55.31% |
| CYP2C8 inhibition | - | 0.5842 | 58.42% |
| CYP inhibitory promiscuity | - | 0.7674 | 76.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5555 | 55.55% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | + | 0.5416 | 54.16% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8528 | 85.28% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5252 | 52.52% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9129 | 91.29% |
| Acute Oral Toxicity (c) | III | 0.6316 | 63.16% |
| Estrogen receptor binding | + | 0.9232 | 92.32% |
| Androgen receptor binding | + | 0.7433 | 74.33% |
| Thyroid receptor binding | + | 0.7902 | 79.02% |
| Glucocorticoid receptor binding | + | 0.7943 | 79.43% |
| Aromatase binding | - | 0.5436 | 54.36% |
| PPAR gamma | + | 0.7263 | 72.63% |
| Honey bee toxicity | - | 0.8313 | 83.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 98.60% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 95.83% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.64% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.70% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.49% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.65% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.59% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.11% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.80% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.48% | 91.07% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 83.25% | 93.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.05% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.55% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.34% | 93.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.98% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.43% | 97.23% |
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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| There are no matching plants. |
| PubChem | 11303940 |
| LOTUS | LTS0155400 |
| wikiData | Q75063756 |