Rel-Halicloic Acid B
| Internal ID | d2448566-a903-4cc8-b758-1bb2f338708a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | 2-[(1S,2S,4aR,4bS,6aS,11aS,11bR,13aR)-2,10-dihydroxy-1,4a,6a,11b-tetramethyl-1-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-7-yl]-2-hydroxyacetic acid |
| SMILES (Canonical) | CC1CCC=C(C1(C)CCC2(C3CCC4(C(C3(CCC2O)C)CCC5(C4CC6=C(C=CC(=C65)C(C(=O)O)O)O)C)C)C)C |
| SMILES (Isomeric) | C[C@@H]1CCC=C([C@@]1(C)CC[C@]2([C@@H]3CC[C@@]4([C@@H]([C@]3(CC[C@@H]2O)C)CC[C@]5([C@H]4CC6=C(C=CC(=C65)C(C(=O)O)O)O)C)C)C)C |
| InChI | InChI=1S/C38H56O5/c1-22-9-8-10-23(2)34(22,3)19-20-37(6)28-13-16-36(5)27(35(28,4)18-15-30(37)40)14-17-38(7)29(36)21-25-26(39)12-11-24(31(25)38)32(41)33(42)43/h9,11-12,23,27-30,32,39-41H,8,10,13-21H2,1-7H3,(H,42,43)/t23-,27-,28-,29+,30+,32?,34-,35-,36-,37+,38+/m1/s1 |
| InChI Key | BIWPAJKWWZONNW-MQNCUHRTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H56O5 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.41277488 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 8.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| Rel-Halicloic Acid B |
| BDBM50421039 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.7688 | 76.88% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8179 | 81.79% |
| OATP2B1 inhibitior | - | 0.5674 | 56.74% |
| OATP1B1 inhibitior | + | 0.8968 | 89.68% |
| OATP1B3 inhibitior | + | 0.8799 | 87.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9742 | 97.42% |
| P-glycoprotein inhibitior | + | 0.7262 | 72.62% |
| P-glycoprotein substrate | + | 0.5722 | 57.22% |
| CYP3A4 substrate | + | 0.6948 | 69.48% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8073 | 80.73% |
| CYP3A4 inhibition | - | 0.8104 | 81.04% |
| CYP2C9 inhibition | - | 0.8551 | 85.51% |
| CYP2C19 inhibition | - | 0.6404 | 64.04% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.6030 | 60.30% |
| CYP2C8 inhibition | + | 0.6108 | 61.08% |
| CYP inhibitory promiscuity | - | 0.8636 | 86.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6283 | 62.83% |
| Eye corrosion | - | 0.9961 | 99.61% |
| Eye irritation | - | 0.9233 | 92.33% |
| Skin irritation | + | 0.5794 | 57.94% |
| Skin corrosion | - | 0.9426 | 94.26% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8548 | 85.48% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7041 | 70.41% |
| skin sensitisation | - | 0.7874 | 78.74% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8379 | 83.79% |
| Acute Oral Toxicity (c) | III | 0.3963 | 39.63% |
| Estrogen receptor binding | + | 0.7390 | 73.90% |
| Androgen receptor binding | + | 0.6979 | 69.79% |
| Thyroid receptor binding | + | 0.5697 | 56.97% |
| Glucocorticoid receptor binding | + | 0.7856 | 78.56% |
| Aromatase binding | + | 0.7629 | 76.29% |
| PPAR gamma | + | 0.6684 | 66.84% |
| Honey bee toxicity | - | 0.8348 | 83.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.10% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.72% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.21% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.40% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.30% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.83% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.30% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.29% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.21% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.91% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.86% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.78% | 97.21% |
| CHEMBL5028 | O14672 | ADAM10 | 84.01% | 97.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.89% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.93% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.88% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.83% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.49% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.12% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.44% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 66553578 |
| LOTUS | LTS0268526 |
| wikiData | Q104936853 |