CID 139586291
| Internal ID | 5cac793d-18f5-4c4d-aef6-af7f87adce03 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | 10a-hydroxy-7-(2-hydroxyethylidene)-2-[4-hydroxy-2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butanoyl]oxy-1,4a,8-trimethyl-2,3,4,4b,8,8a,9,10-octahydrophenanthrene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H42O13/c1-17-18(8-12-39)4-5-24-20(17)6-11-38(50)36(24,2)10-7-27(37(38,3)35(48)49)51-34(47)21(9-13-40)28-26(43)16-23-30(32(28)45)33(46)29-22(31(23)44)14-19(41)15-25(29)42/h4-5,8,14-17,20-21,24,27,39-43,45,50H,6-7,9-13H2,1-3H3,(H,48,49) |
| InChI Key | JPEXIAFNQPOCQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H42O13 |
| Molecular Weight | 706.70 g/mol |
| Exact Mass | 706.26254139 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9763 | 97.63% |
| Caco-2 | - | 0.8679 | 86.79% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8353 | 83.53% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8031 | 80.31% |
| OATP1B3 inhibitior | + | 0.7916 | 79.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7526 | 75.26% |
| BSEP inhibitior | + | 0.9139 | 91.39% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.7058 | 70.58% |
| CYP3A4 substrate | + | 0.7348 | 73.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8944 | 89.44% |
| CYP3A4 inhibition | - | 0.7086 | 70.86% |
| CYP2C9 inhibition | - | 0.7676 | 76.76% |
| CYP2C19 inhibition | - | 0.7381 | 73.81% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | + | 0.5386 | 53.86% |
| CYP2C8 inhibition | + | 0.7649 | 76.49% |
| CYP inhibitory promiscuity | - | 0.8320 | 83.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6953 | 69.53% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9152 | 91.52% |
| Skin irritation | - | 0.7240 | 72.40% |
| Skin corrosion | - | 0.9622 | 96.22% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4263 | 42.63% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5158 | 51.58% |
| skin sensitisation | - | 0.8836 | 88.36% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8038 | 80.38% |
| Acute Oral Toxicity (c) | III | 0.5746 | 57.46% |
| Estrogen receptor binding | + | 0.8571 | 85.71% |
| Androgen receptor binding | + | 0.7855 | 78.55% |
| Thyroid receptor binding | + | 0.5195 | 51.95% |
| Glucocorticoid receptor binding | + | 0.7850 | 78.50% |
| Aromatase binding | + | 0.7023 | 70.23% |
| PPAR gamma | + | 0.7530 | 75.30% |
| Honey bee toxicity | - | 0.7295 | 72.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.64% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.23% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.17% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.36% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.99% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.95% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.75% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.59% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.40% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.28% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.79% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.62% | 95.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.23% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.18% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.82% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.74% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.63% | 80.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.18% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.23% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.31% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586291 |
| LOTUS | LTS0109322 |
| wikiData | Q77503180 |