3-[(3R,5S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-19-yl]-2H-furan-5-one
| Internal ID | d7c30fda-37dc-4def-bb01-04e1ed5ad97a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 14-hydroxysteroids |
| IUPAC Name | 3-[(3R,5S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-19-yl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h12-13,18-23,25,31-32H,4-11,14-15H2,1-3H3/t18-,19+,20-,21-,22-,23-,25+,26+,27-,28+,29+/m1/s1 |
| InChI Key | GKRZHFATSIESKX-OATDDSOWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O8 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-[(3R,5S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-19-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/82ff60a0-7fe6-11ee-8aed-5f13cf8edb66.jpg "2D Structure of 3-[(3R,5S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-19-yl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.6809 | 68.09% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8510 | 85.10% |
| OATP2B1 inhibitior | - | 0.7108 | 71.08% |
| OATP1B1 inhibitior | + | 0.8855 | 88.55% |
| OATP1B3 inhibitior | + | 0.9728 | 97.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9702 | 97.02% |
| P-glycoprotein inhibitior | + | 0.6006 | 60.06% |
| P-glycoprotein substrate | + | 0.6307 | 63.07% |
| CYP3A4 substrate | + | 0.7264 | 72.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9033 | 90.33% |
| CYP3A4 inhibition | - | 0.9005 | 90.05% |
| CYP2C9 inhibition | - | 0.9182 | 91.82% |
| CYP2C19 inhibition | - | 0.9262 | 92.62% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.9107 | 91.07% |
| CYP2C8 inhibition | + | 0.6740 | 67.40% |
| CYP inhibitory promiscuity | - | 0.9360 | 93.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4307 | 43.07% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9475 | 94.75% |
| Skin irritation | - | 0.5503 | 55.03% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5290 | 52.90% |
| skin sensitisation | - | 0.9129 | 91.29% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7764 | 77.64% |
| Acute Oral Toxicity (c) | I | 0.7190 | 71.90% |
| Estrogen receptor binding | + | 0.7931 | 79.31% |
| Androgen receptor binding | + | 0.8127 | 81.27% |
| Thyroid receptor binding | + | 0.5215 | 52.15% |
| Glucocorticoid receptor binding | + | 0.8119 | 81.19% |
| Aromatase binding | + | 0.7105 | 71.05% |
| PPAR gamma | + | 0.5800 | 58.00% |
| Honey bee toxicity | - | 0.6159 | 61.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9520 | 95.20% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.44% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.00% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.35% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.91% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.88% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.93% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.99% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.35% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.10% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.73% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.37% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.30% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.04% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.03% | 92.62% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.23% | 94.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.92% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.05% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162972740 |
| LOTUS | LTS0250309 |
| wikiData | Q105010233 |