Halosterol B
| Internal ID | 4da3a349-877b-4145-969b-47e016398bd1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+/m0/s1 |
| InChI Key | CEUDUKDULPDRSW-JDVKSECFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 6.77 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (3beta,22R)-Stigmasta-4,6-diene-3,22-diol |
| (22R,24R)-24-ethyl-cholest-4,6-diene-3beta,22-diol |
| CHEBI:65999 |
| (3S,8S,9S,10R,13S,14S,17R)-17-((2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol |
| (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| RefChem:145117 |
| 905973-84-4 |
| LMST01040257 |
| Q27134501 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5223 | 52.23% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5030 | 50.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7719 | 77.19% |
| OATP1B3 inhibitior | + | 0.9876 | 98.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8507 | 85.07% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5283 | 52.83% |
| CYP3A4 substrate | + | 0.6737 | 67.37% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.7496 | 74.96% |
| CYP2C9 inhibition | - | 0.9191 | 91.91% |
| CYP2C19 inhibition | - | 0.7898 | 78.98% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.8919 | 89.19% |
| CYP2C8 inhibition | - | 0.6171 | 61.71% |
| CYP inhibitory promiscuity | + | 0.6357 | 63.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5868 | 58.68% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9723 | 97.23% |
| Skin irritation | + | 0.5103 | 51.03% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6798 | 67.98% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6837 | 68.37% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5910 | 59.10% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9545 | 95.45% |
| Acute Oral Toxicity (c) | III | 0.6363 | 63.63% |
| Estrogen receptor binding | + | 0.8148 | 81.48% |
| Androgen receptor binding | + | 0.7285 | 72.85% |
| Thyroid receptor binding | + | 0.6919 | 69.19% |
| Glucocorticoid receptor binding | + | 0.7427 | 74.27% |
| Aromatase binding | - | 0.5335 | 53.35% |
| PPAR gamma | + | 0.5407 | 54.07% |
| Honey bee toxicity | - | 0.8187 | 81.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.74% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.03% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.52% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.94% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.87% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.66% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.32% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.27% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.86% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.26% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.26% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.18% | 97.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.81% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.26% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.31% | 93.56% |
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 | 11633321 |
| LOTUS | LTS0021353 |
| wikiData | Q27134501 |