10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-17-one
| Internal ID | 64bf3db3-6953-454b-9d4f-0b8f7f9501d4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | 10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O9/c1-26-13-21-20(37-25-29(33,38-21)23(34-3)7-9-35-25)11-16(26)4-5-18-19(26)12-22(30)27(2)17(6-8-28(18,27)32)15-10-24(31)36-14-15/h10-11,17-21,23,25,32-33H,4-9,12-14H2,1-3H3 |
| InChI Key | QRMZNIFBWDGTQX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O9 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/3db252a0-8549-11ee-8eb7-a13cbf054512.jpg "2D Structure of 10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9719 | 97.19% |
| Caco-2 | - | 0.7316 | 73.16% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8669 | 86.69% |
| OATP2B1 inhibitior | - | 0.7123 | 71.23% |
| OATP1B1 inhibitior | + | 0.8886 | 88.86% |
| OATP1B3 inhibitior | + | 0.9773 | 97.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9613 | 96.13% |
| P-glycoprotein inhibitior | + | 0.6550 | 65.50% |
| P-glycoprotein substrate | + | 0.6754 | 67.54% |
| CYP3A4 substrate | + | 0.7102 | 71.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9050 | 90.50% |
| CYP3A4 inhibition | - | 0.8605 | 86.05% |
| CYP2C9 inhibition | - | 0.9134 | 91.34% |
| CYP2C19 inhibition | - | 0.9401 | 94.01% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.9180 | 91.80% |
| CYP2C8 inhibition | + | 0.6435 | 64.35% |
| CYP inhibitory promiscuity | - | 0.9560 | 95.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4688 | 46.88% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9443 | 94.43% |
| Skin irritation | - | 0.5345 | 53.45% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5676 | 56.76% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5847 | 58.47% |
| skin sensitisation | - | 0.9171 | 91.71% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5997 | 59.97% |
| Acute Oral Toxicity (c) | I | 0.7941 | 79.41% |
| Estrogen receptor binding | + | 0.7982 | 79.82% |
| Androgen receptor binding | + | 0.7940 | 79.40% |
| Thyroid receptor binding | - | 0.5138 | 51.38% |
| Glucocorticoid receptor binding | + | 0.8161 | 81.61% |
| Aromatase binding | + | 0.7099 | 70.99% |
| PPAR gamma | + | 0.5758 | 57.58% |
| Honey bee toxicity | - | 0.6148 | 61.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.56% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.08% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.78% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.97% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.87% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.26% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.02% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.18% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.74% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.14% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.15% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.23% | 96.43% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.39% | 91.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.04% | 92.50% |
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 | 14094971 |
| LOTUS | LTS0000445 |
| wikiData | Q105226502 |