Hydroxyldecandrin G
| Internal ID | 6f2d0d93-1a18-4d82-a3a3-f5befef24782 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S,3S,4aR,10aS)-2,3-dihydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| SMILES (Canonical) | CC1(C2CC(=O)C3=C(C2(CC(C1O)O)C)C=CC(=C3)C(C)(C)O)C |
| SMILES (Isomeric) | C[C@@]12C[C@@H]([C@H](C([C@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C)O)O |
| InChI | InChI=1S/C20H28O4/c1-18(2)16-9-14(21)12-8-11(19(3,4)24)6-7-13(12)20(16,5)10-15(22)17(18)23/h6-8,15-17,22-24H,9-10H2,1-5H3/t15-,16+,17+,20-/m0/s1 |
| InChI Key | XHXDLQBMLSBHEF-XLSPSMHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.5752 | 57.52% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8044 | 80.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7199 | 71.99% |
| P-glycoprotein inhibitior | - | 0.8802 | 88.02% |
| P-glycoprotein substrate | - | 0.7468 | 74.68% |
| CYP3A4 substrate | + | 0.6002 | 60.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7946 | 79.46% |
| CYP3A4 inhibition | - | 0.5183 | 51.83% |
| CYP2C9 inhibition | - | 0.8573 | 85.73% |
| CYP2C19 inhibition | - | 0.8367 | 83.67% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | + | 0.5732 | 57.32% |
| CYP2C8 inhibition | - | 0.6807 | 68.07% |
| CYP inhibitory promiscuity | - | 0.9396 | 93.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6340 | 63.40% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8917 | 89.17% |
| Skin irritation | - | 0.5566 | 55.66% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6667 | 66.67% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6906 | 69.06% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4714 | 47.14% |
| Acute Oral Toxicity (c) | III | 0.7552 | 75.52% |
| Estrogen receptor binding | + | 0.7066 | 70.66% |
| Androgen receptor binding | + | 0.5275 | 52.75% |
| Thyroid receptor binding | + | 0.6430 | 64.30% |
| Glucocorticoid receptor binding | + | 0.6572 | 65.72% |
| Aromatase binding | + | 0.6463 | 64.63% |
| PPAR gamma | + | 0.6495 | 64.95% |
| Honey bee toxicity | - | 0.8577 | 85.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 98.14% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.86% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.38% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.54% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.38% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.31% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.43% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.52% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.50% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.22% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.82% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.13% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.67% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.65% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.55% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.42% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.22% | 85.11% |
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 | 146682724 |
| LOTUS | LTS0265541 |
| wikiData | Q105328345 |