Trogopteroid D
| Internal ID | 24ec6d06-5e71-470f-ba25-049707e6822e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids |
| IUPAC Name | (1S,4aS,10aR)-7-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-8-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one |
| SMILES (Canonical) | CC(C)C1=C(C=CC2=C1CCC3C2(CCC(=O)C3(C)CO)C)O |
| SMILES (Isomeric) | CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)C)O |
| InChI | InChI=1S/C20H28O3/c1-12(2)18-13-5-8-16-19(3,14(13)6-7-15(18)22)10-9-17(23)20(16,4)11-21/h6-7,12,16,21-22H,5,8-11H2,1-4H3/t16-,19-,20-/m1/s1 |
| InChI Key | ZMXPSMLBSFAIOY-NSISKUIASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL1095306 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.8237 | 82.37% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9007 | 90.07% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.8328 | 83.28% |
| OATP1B3 inhibitior | + | 0.8645 | 86.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6064 | 60.64% |
| BSEP inhibitior | + | 0.6228 | 62.28% |
| P-glycoprotein inhibitior | - | 0.8810 | 88.10% |
| P-glycoprotein substrate | - | 0.7466 | 74.66% |
| CYP3A4 substrate | + | 0.6065 | 60.65% |
| CYP2C9 substrate | - | 0.5614 | 56.14% |
| CYP2D6 substrate | - | 0.7223 | 72.23% |
| CYP3A4 inhibition | - | 0.7682 | 76.82% |
| CYP2C9 inhibition | - | 0.7015 | 70.15% |
| CYP2C19 inhibition | - | 0.7301 | 73.01% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | + | 0.7937 | 79.37% |
| CYP2C8 inhibition | - | 0.7824 | 78.24% |
| CYP inhibitory promiscuity | - | 0.7469 | 74.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6451 | 64.51% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9211 | 92.11% |
| Skin irritation | - | 0.7369 | 73.69% |
| Skin corrosion | - | 0.9745 | 97.45% |
| Ames mutagenesis | - | 0.7507 | 75.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4631 | 46.31% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6967 | 69.67% |
| skin sensitisation | - | 0.8341 | 83.41% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5933 | 59.33% |
| Acute Oral Toxicity (c) | III | 0.7330 | 73.30% |
| Estrogen receptor binding | - | 0.6296 | 62.96% |
| Androgen receptor binding | - | 0.4818 | 48.18% |
| Thyroid receptor binding | + | 0.7826 | 78.26% |
| Glucocorticoid receptor binding | + | 0.6495 | 64.95% |
| Aromatase binding | - | 0.5421 | 54.21% |
| PPAR gamma | + | 0.7040 | 70.40% |
| Honey bee toxicity | - | 0.9335 | 93.35% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 99.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.20% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.13% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.03% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.63% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.34% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.06% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.97% | 97.25% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.22% | 91.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.82% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.42% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.42% | 95.89% |
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 | 46833406 |
| LOTUS | LTS0253426 |
| wikiData | Q105379804 |