Cristaldehyde B
| Internal ID | da88c8f1-83fe-4d4b-8cf8-119e4236e6de |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 6,6'-dihydroxy-7,7'-bis(3-methylbut-2-enyl)-3'-pentyl-2,2'-spirobi[chromene]-5,5'-dicarbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H38O6/c1-6-7-8-9-25-18-27-29(20-36)33(38)24(13-11-22(4)5)17-31(27)40-34(25)15-14-26-28(19-35)32(37)23(12-10-21(2)3)16-30(26)39-34/h10-11,14-20,37-38H,6-9,12-13H2,1-5H3 |
| InChI Key | QYGLRRWJZGVESM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H38O6 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 7.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.7962 | 79.62% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8033 | 80.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7658 | 76.58% |
| OATP1B3 inhibitior | + | 0.8030 | 80.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9825 | 98.25% |
| P-glycoprotein inhibitior | + | 0.8854 | 88.54% |
| P-glycoprotein substrate | + | 0.5563 | 55.63% |
| CYP3A4 substrate | + | 0.6174 | 61.74% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8254 | 82.54% |
| CYP3A4 inhibition | - | 0.5369 | 53.69% |
| CYP2C9 inhibition | + | 0.5963 | 59.63% |
| CYP2C19 inhibition | - | 0.5240 | 52.40% |
| CYP2D6 inhibition | - | 0.8692 | 86.92% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5694 | 56.94% |
| CYP inhibitory promiscuity | - | 0.6293 | 62.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6487 | 64.87% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8487 | 84.87% |
| Skin irritation | - | 0.7264 | 72.64% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8183 | 81.83% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5374 | 53.74% |
| skin sensitisation | - | 0.7482 | 74.82% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5249 | 52.49% |
| Acute Oral Toxicity (c) | III | 0.5893 | 58.93% |
| Estrogen receptor binding | + | 0.8485 | 84.85% |
| Androgen receptor binding | + | 0.7559 | 75.59% |
| Thyroid receptor binding | + | 0.6605 | 66.05% |
| Glucocorticoid receptor binding | + | 0.8548 | 85.48% |
| Aromatase binding | + | 0.6748 | 67.48% |
| PPAR gamma | + | 0.7216 | 72.16% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.13% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.49% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.34% | 89.63% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.98% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.36% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.28% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.25% | 90.71% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 87.05% | 98.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.30% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.87% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.39% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.26% | 94.80% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.06% | 96.90% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.83% | 98.59% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.82% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.25% | 90.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.74% | 96.37% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.02% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682371 |
| LOTUS | LTS0236507 |
| wikiData | Q105230106 |