(3S,4R,5R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4-diol
| Internal ID | 6731a143-f4db-48dd-af79-4e8abeb49dec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,4R,5R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4-diol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)O)O)C)C |
| SMILES (Isomeric) | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)O)O)C)C |
| InChI | InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)22-11-12-23-21-10-13-25-28(6,17-15-26(30)29(25,7)31)24(21)14-16-27(22,23)5/h18,20,22-23,25-26,30-31H,3,8-17H2,1-2,4-7H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 |
| InChI Key | KNAUMRJRUMRRGA-FSDUGWFMSA-N |
| Popularity | 0 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 | 7.10 |
| Atomic LogP (AlogP) | 7.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,4R,5R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4d5ad130-82b0-11ee-8b29-ab2fa0460006.jpg "2D Structure of (3S,4R,5R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.5642 | 56.42% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5845 | 58.45% |
| OATP2B1 inhibitior | - | 0.7181 | 71.81% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7218 | 72.18% |
| P-glycoprotein inhibitior | - | 0.5822 | 58.22% |
| P-glycoprotein substrate | - | 0.6245 | 62.45% |
| CYP3A4 substrate | + | 0.6464 | 64.64% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.8635 | 86.35% |
| CYP2C9 inhibition | - | 0.8827 | 88.27% |
| CYP2C19 inhibition | - | 0.6560 | 65.60% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | - | 0.8855 | 88.55% |
| CYP2C8 inhibition | - | 0.6966 | 69.66% |
| CYP inhibitory promiscuity | - | 0.7297 | 72.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6506 | 65.06% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9308 | 93.08% |
| Skin irritation | + | 0.5145 | 51.45% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5132 | 51.32% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5974 | 59.74% |
| skin sensitisation | - | 0.5997 | 59.97% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7518 | 75.18% |
| Acute Oral Toxicity (c) | III | 0.6026 | 60.26% |
| Estrogen receptor binding | + | 0.7381 | 73.81% |
| Androgen receptor binding | + | 0.7330 | 73.30% |
| Thyroid receptor binding | + | 0.7015 | 70.15% |
| Glucocorticoid receptor binding | + | 0.8540 | 85.40% |
| Aromatase binding | + | 0.5963 | 59.63% |
| PPAR gamma | + | 0.5896 | 58.96% |
| Honey bee toxicity | - | 0.8173 | 81.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 97.42% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.61% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.88% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.18% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.23% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.98% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.30% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.85% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.54% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.26% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.68% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.08% | 98.33% |
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 | 15698789 |
| LOTUS | LTS0274391 |
| wikiData | Q105143303 |