6alpha-Hydroxypolyporenic acid C
| Internal ID | 2e4840e8-8657-4f0a-9ee9-5fbe30845629 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2R)-2-[(5R,6S,10S,13R,14R,16R,17R)-6,16-dihydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O5/c1-17(2)18(3)9-10-19(27(35)36)25-23(33)16-31(8)21-15-22(32)26-28(4,5)24(34)12-13-29(26,6)20(21)11-14-30(25,31)7/h11,15,17,19,22-23,25-26,32-33H,3,9-10,12-14,16H2,1-2,4-8H3,(H,35,36)/t19-,22+,23-,25+,26+,29-,30-,31+/m1/s1 |
| InChI Key | NRSIOSASQDHZSI-OTNSLKBZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 6|A-Hydroxypolyporenic acid C |
| (2R)-2-[(5R,6S,10S,13R,14R,16R,17R)-6,16-dihydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| HY-N10855 |
| AKOS040763449 |
| FS-7949 |
| CS-0637243 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.8182 | 81.82% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8561 | 85.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8395 | 83.95% |
| OATP1B3 inhibitior | - | 0.5674 | 56.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.6135 | 61.35% |
| P-glycoprotein inhibitior | - | 0.4462 | 44.62% |
| P-glycoprotein substrate | - | 0.5256 | 52.56% |
| CYP3A4 substrate | + | 0.6640 | 66.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.7946 | 79.46% |
| CYP2C9 inhibition | - | 0.9225 | 92.25% |
| CYP2C19 inhibition | - | 0.9462 | 94.62% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9483 | 94.83% |
| CYP2C8 inhibition | - | 0.5643 | 56.43% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7204 | 72.04% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | + | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.6732 | 67.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5506 | 55.06% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | - | 0.6561 | 65.61% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7176 | 71.76% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.7080 | 70.80% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.6485 | 64.85% |
| Glucocorticoid receptor binding | + | 0.7531 | 75.31% |
| Aromatase binding | + | 0.6815 | 68.15% |
| PPAR gamma | + | 0.5828 | 58.28% |
| Honey bee toxicity | - | 0.7872 | 78.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.82% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.21% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.81% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.21% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.51% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.14% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.99% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.57% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.01% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.66% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101280198 |
| LOTUS | LTS0058551 |
| wikiData | Q75063066 |