Chrysogenolide D
| Internal ID | fb9c1a7e-7429-4eb0-a426-4aac84cdc114 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (1R,2R,10S,13R,15R,18R,19R,21S)-19-hydroxy-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O8/c1-10-16-17-22(5)13(8-21(4)18(26)31-19(29-10)24(17,21)27)23(9-28-23)12-7-15(25)32-20(2,3)11(12)6-14(22)30-16/h6-7,10,13-14,19,27H,8-9H2,1-5H3/t10-,13-,14+,19-,21+,22-,23+,24+/m1/s1 |
| InChI Key | ZNOSJWPDZUFPQD-WBTZUOPNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H26O8 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL4166961 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.5194 | 51.94% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8130 | 81.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8662 | 86.62% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7864 | 78.64% |
| BSEP inhibitior | + | 0.6749 | 67.49% |
| P-glycoprotein inhibitior | - | 0.4649 | 46.49% |
| P-glycoprotein substrate | + | 0.5153 | 51.53% |
| CYP3A4 substrate | + | 0.6633 | 66.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | - | 0.6500 | 65.00% |
| CYP2C9 inhibition | - | 0.7279 | 72.79% |
| CYP2C19 inhibition | - | 0.8548 | 85.48% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.7969 | 79.69% |
| CYP2C8 inhibition | - | 0.6365 | 63.65% |
| CYP inhibitory promiscuity | - | 0.9167 | 91.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5737 | 57.37% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8851 | 88.51% |
| Skin irritation | - | 0.6281 | 62.81% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6300 | 63.00% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7675 | 76.75% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6820 | 68.20% |
| Acute Oral Toxicity (c) | I | 0.4793 | 47.93% |
| Estrogen receptor binding | + | 0.7957 | 79.57% |
| Androgen receptor binding | + | 0.7468 | 74.68% |
| Thyroid receptor binding | + | 0.7054 | 70.54% |
| Glucocorticoid receptor binding | + | 0.7346 | 73.46% |
| Aromatase binding | + | 0.6350 | 63.50% |
| PPAR gamma | + | 0.6954 | 69.54% |
| Honey bee toxicity | - | 0.8169 | 81.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.04% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.71% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.03% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.83% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.57% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.30% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.73% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.10% | 94.73% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.03% | 94.78% |
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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| PubChem | 139589817 |
| LOTUS | LTS0246895 |
| wikiData | Q105380149 |