Gilvsin A
| Internal ID | 9df6bdf1-f013-442f-9caa-a3fc12910069 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O2/c1-19(2)20(3)18-25(32)21(4)22-12-16-31(9)24-10-11-26-28(5,6)27(33)14-15-29(26,7)23(24)13-17-30(22,31)8/h19,21-22,25-26,32H,3,10-18H2,1-2,4-9H3/t21-,22+,25+,26-,29+,30+,31-/m0/s1 |
| InChI Key | WCVBLXFGDKTIII-QPNNHYJZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H50O2 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| (5R,10S,13R,14R,17R)-17-((2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-3-one |
| RefChem:143196 |
| 1146635-61-1 |
| CHEBI:217206 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6351 | 63.51% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6262 | 62.62% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8568 | 85.68% |
| OATP1B3 inhibitior | + | 0.8844 | 88.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6276 | 62.76% |
| P-glycoprotein inhibitior | - | 0.5314 | 53.14% |
| P-glycoprotein substrate | - | 0.7457 | 74.57% |
| CYP3A4 substrate | + | 0.6058 | 60.58% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.8678 | 86.78% |
| CYP2C9 inhibition | - | 0.9043 | 90.43% |
| CYP2C19 inhibition | - | 0.7486 | 74.86% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.8935 | 89.35% |
| CYP2C8 inhibition | + | 0.4590 | 45.90% |
| CYP inhibitory promiscuity | - | 0.7365 | 73.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6044 | 60.44% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9241 | 92.41% |
| Skin irritation | + | 0.6542 | 65.42% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5301 | 53.01% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5982 | 59.82% |
| Acute Oral Toxicity (c) | III | 0.8613 | 86.13% |
| Estrogen receptor binding | + | 0.7487 | 74.87% |
| Androgen receptor binding | + | 0.7331 | 73.31% |
| Thyroid receptor binding | + | 0.7412 | 74.12% |
| Glucocorticoid receptor binding | + | 0.8019 | 80.19% |
| Aromatase binding | + | 0.6891 | 68.91% |
| PPAR gamma | + | 0.6423 | 64.23% |
| Honey bee toxicity | - | 0.8211 | 82.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 90.59% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.69% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.29% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.94% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.47% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.74% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.30% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.79% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.52% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.12% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.90% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.09% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 42611990 |
| LOTUS | LTS0079210 |
| wikiData | Q105302113 |