28-Hydroxyglochidone
| Internal ID | 47e2e5df-8776-4eee-a155-d0e4d65b07b0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h12-13,20-23,25,31H,1,8-11,14-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1 |
| InChI Key | SWXIPZXTCYKJSD-CNRMHUMKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 6.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL512491 |
| SCHEMBL13919970 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | - | 0.5308 | 53.08% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6750 | 67.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8513 | 85.13% |
| OATP1B3 inhibitior | + | 0.8176 | 81.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6408 | 64.08% |
| BSEP inhibitior | + | 0.8818 | 88.18% |
| P-glycoprotein inhibitior | - | 0.7038 | 70.38% |
| P-glycoprotein substrate | - | 0.5783 | 57.83% |
| CYP3A4 substrate | + | 0.6546 | 65.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.8163 | 81.63% |
| CYP2C9 inhibition | - | 0.6093 | 60.93% |
| CYP2C19 inhibition | - | 0.6903 | 69.03% |
| CYP2D6 inhibition | - | 0.9111 | 91.11% |
| CYP1A2 inhibition | - | 0.7806 | 78.06% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6276 | 62.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6286 | 62.86% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.6061 | 60.61% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7399 | 73.99% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6546 | 65.46% |
| skin sensitisation | - | 0.6040 | 60.40% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6316 | 63.16% |
| Acute Oral Toxicity (c) | III | 0.7732 | 77.32% |
| Estrogen receptor binding | + | 0.8623 | 86.23% |
| Androgen receptor binding | + | 0.7720 | 77.20% |
| Thyroid receptor binding | + | 0.7115 | 71.15% |
| Glucocorticoid receptor binding | + | 0.8258 | 82.58% |
| Aromatase binding | + | 0.7623 | 76.23% |
| PPAR gamma | + | 0.6238 | 62.38% |
| Honey bee toxicity | - | 0.8391 | 83.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.27% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.79% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.71% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.67% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.95% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.01% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.37% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.70% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.75% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.25% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.61% | 92.94% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.43% | 86.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.05% | 90.71% |
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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| PubChem | 11166531 |
| LOTUS | LTS0106468 |
| wikiData | Q105262958 |