Acanthasterol
| Internal ID | cd47123e-71d6-4f7d-a493-60d11c71dee2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h9,18-22,24-27,31H,8,10-17H2,1-7H3/t19-,20+,21-,22-,24+,25-,26-,27+,28-,29+,30+/m0/s1 |
| InChI Key | BCSYINLZVJHZSJ-QZLDXEKESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.88 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (3beta,5alpha)-Gorgost-7-en-3-ol |
| C19657 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6456 | 64.56% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4951 | 49.51% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7485 | 74.85% |
| P-glycoprotein inhibitior | - | 0.5582 | 55.82% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6280 | 62.80% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8956 | 89.56% |
| CYP2C9 inhibition | - | 0.7622 | 76.22% |
| CYP2C19 inhibition | - | 0.6654 | 66.54% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.7993 | 79.93% |
| CYP2C8 inhibition | - | 0.7461 | 74.61% |
| CYP inhibitory promiscuity | - | 0.6895 | 68.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5332 | 53.32% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9370 | 93.70% |
| Skin irritation | + | 0.6591 | 65.91% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.7132 | 71.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7124 | 71.24% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6197 | 61.97% |
| skin sensitisation | + | 0.5435 | 54.35% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7030 | 70.30% |
| Acute Oral Toxicity (c) | III | 0.7881 | 78.81% |
| Estrogen receptor binding | + | 0.7434 | 74.34% |
| Androgen receptor binding | - | 0.4836 | 48.36% |
| Thyroid receptor binding | + | 0.6213 | 62.13% |
| Glucocorticoid receptor binding | + | 0.7606 | 76.06% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8178 | 81.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 97.49% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.33% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.68% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.55% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.43% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.96% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.35% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.37% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.98% | 93.56% |
| CHEMBL268 | P43235 | Cathepsin K | 83.87% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.29% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.20% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.94% | 93.03% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.53% | 90.24% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.52% | 85.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.16% | 94.23% |
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 | 56928102 |
| LOTUS | LTS0008336 |
| wikiData | Q104253167 |