5-(3,11,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one
| Internal ID | c38094d2-3c66-4178-9fae-35592a6f20c7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | 5-(3,11,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O5/c1-23-8-7-15(25)9-14(23)4-5-16-17-10-18(26)21(13-3-6-20(28)29-12-13)24(17,2)11-19(27)22(16)23/h3,6,10,12,14-16,18-19,21-22,25-27H,4-5,7-9,11H2,1-2H3 |
| InChI Key | QWIZXLUOMFHCEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-(3,11,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/021fb040-8641-11ee-8ff4-590ca3cddbec.jpg "2D Structure of 5-(3,11,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.7121 | 71.21% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8328 | 83.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8262 | 82.62% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8391 | 83.91% |
| BSEP inhibitior | + | 0.7682 | 76.82% |
| P-glycoprotein inhibitior | - | 0.7330 | 73.30% |
| P-glycoprotein substrate | - | 0.6558 | 65.58% |
| CYP3A4 substrate | + | 0.7066 | 70.66% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8256 | 82.56% |
| CYP3A4 inhibition | - | 0.5507 | 55.07% |
| CYP2C9 inhibition | - | 0.8974 | 89.74% |
| CYP2C19 inhibition | - | 0.8360 | 83.60% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.6343 | 63.43% |
| CYP2C8 inhibition | + | 0.5859 | 58.59% |
| CYP inhibitory promiscuity | - | 0.7977 | 79.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5135 | 51.35% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9831 | 98.31% |
| Skin irritation | - | 0.5344 | 53.44% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6545 | 65.45% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5028 | 50.28% |
| skin sensitisation | - | 0.8196 | 81.96% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5869 | 58.69% |
| Acute Oral Toxicity (c) | I | 0.5877 | 58.77% |
| Estrogen receptor binding | + | 0.8218 | 82.18% |
| Androgen receptor binding | + | 0.7220 | 72.20% |
| Thyroid receptor binding | + | 0.6245 | 62.45% |
| Glucocorticoid receptor binding | + | 0.6859 | 68.59% |
| Aromatase binding | + | 0.7006 | 70.06% |
| PPAR gamma | + | 0.5841 | 58.41% |
| Honey bee toxicity | - | 0.7736 | 77.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.05% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.03% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.94% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.74% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.21% | 85.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.96% | 96.38% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.74% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163091144 |
| LOTUS | LTS0211767 |
| wikiData | Q105229215 |