Andrastin D
| Internal ID | ce0c6dd8-7434-4bed-971d-d8ec611e5650 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | methyl (5S,8S,9S,10R,13R,14R)-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta[a]phenanthrene-14-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,16-17,28H,9-12H2,1-8H3/t16-,17+,23-,24+,25+,26-/m1/s1 |
| InChI Key | SMUNNMAWNRFDPB-UWWAQUNASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H36O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| methyl (5S,8S,9S,10R,13R,14R)-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta[a]phenanthrene-14-carboxylate |
| DTXSID80894025 |
| CHEBI:142874 |
| 184432-08-4 |
| Q63399727 |
| methyl (5beta,8alpha,9beta,10alpha,13alpha)-15-hydroxy-4,4,8,12,16-pentamethyl-3,17-dioxoandrosta-11,15-diene-14-carboxylate |
| methyl 15-hydroxy-4,4,8alpha,12,16-pentamethyl-3,17-dioxo-5beta,9beta,10alpha,13alpha-androsta-11,15-diene-14-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.6420 | 64.20% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8185 | 81.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8050 | 80.50% |
| OATP1B3 inhibitior | + | 0.8575 | 85.75% |
| MATE1 inhibitior | + | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6396 | 63.96% |
| P-glycoprotein inhibitior | - | 0.4692 | 46.92% |
| P-glycoprotein substrate | - | 0.7622 | 76.22% |
| CYP3A4 substrate | + | 0.6702 | 67.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.8104 | 81.04% |
| CYP2C9 inhibition | - | 0.8058 | 80.58% |
| CYP2C19 inhibition | - | 0.9095 | 90.95% |
| CYP2D6 inhibition | - | 0.9692 | 96.92% |
| CYP1A2 inhibition | - | 0.7466 | 74.66% |
| CYP2C8 inhibition | + | 0.5514 | 55.14% |
| CYP inhibitory promiscuity | - | 0.9493 | 94.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9420 | 94.20% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.8004 | 80.04% |
| Skin irritation | + | 0.5412 | 54.12% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4353 | 43.53% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6281 | 62.81% |
| skin sensitisation | - | 0.7153 | 71.53% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6174 | 61.74% |
| Acute Oral Toxicity (c) | I | 0.4816 | 48.16% |
| Estrogen receptor binding | + | 0.7032 | 70.32% |
| Androgen receptor binding | + | 0.7096 | 70.96% |
| Thyroid receptor binding | + | 0.7998 | 79.98% |
| Glucocorticoid receptor binding | + | 0.7446 | 74.46% |
| Aromatase binding | + | 0.7691 | 76.91% |
| PPAR gamma | + | 0.7359 | 73.59% |
| Honey bee toxicity | - | 0.8127 | 81.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 98.11% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.06% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.81% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.31% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.00% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.81% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.58% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.48% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 84.38% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.20% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.58% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.75% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10477690 |
| LOTUS | LTS0233486 |
| wikiData | Q63399727 |