3-[(3R,5S,9R,10S,12R,14R,15S,18R,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]pentacosa-1,19-dien-19-yl]-2H-furan-5-one
| Internal ID | 3c3668df-0669-4627-b273-66a29c1ffedb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 14-hydroxysteroids |
| IUPAC Name | 3-[(3R,5S,9R,10S,12R,14R,15S,18R,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]pentacosa-1,19-dien-19-yl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O8/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/h7,12-13,19-23,25,31-32H,4-6,8-11,14-15H2,1-3H3/t19-,20+,21+,22+,23+,25-,26-,27+,28-,29-/m0/s1 |
| InChI Key | HYPZYWNDRKIHOH-WSEMEASJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O8 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.93 |
| 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,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]pentacosa-1,19-dien-19-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/d372a620-83e7-11ee-a1f3-c3e3f9fff545.jpg "2D Structure of 3-[(3R,5S,9R,10S,12R,14R,15S,18R,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]pentacosa-1,19-dien-19-yl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.6966 | 69.66% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8510 | 85.10% |
| OATP2B1 inhibitior | - | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.9728 | 97.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9805 | 98.05% |
| P-glycoprotein inhibitior | + | 0.6522 | 65.22% |
| P-glycoprotein substrate | + | 0.6341 | 63.41% |
| CYP3A4 substrate | + | 0.7325 | 73.25% |
| 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 | + | 0.7273 | 72.73% |
| 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 | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.5503 | 55.03% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5922 | 59.22% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6729 | 67.29% |
| skin sensitisation | - | 0.9129 | 91.29% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4606 | 46.06% |
| Acute Oral Toxicity (c) | I | 0.7190 | 71.90% |
| Estrogen receptor binding | + | 0.7834 | 78.34% |
| Androgen receptor binding | + | 0.8020 | 80.20% |
| Thyroid receptor binding | + | 0.5779 | 57.79% |
| Glucocorticoid receptor binding | + | 0.8181 | 81.81% |
| Aromatase binding | + | 0.7418 | 74.18% |
| PPAR gamma | + | 0.5989 | 59.89% |
| Honey bee toxicity | - | 0.5721 | 57.21% |
| Biodegradation | - | 0.7000 | 70.00% |
| 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 | 97.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.79% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.92% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.25% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.03% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.65% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.57% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.96% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.78% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.68% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.46% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.33% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.39% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.84% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.82% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.55% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.31% | 94.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.21% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162908754 |
| LOTUS | LTS0216794 |
| wikiData | Q105035416 |