(3'S*,4'R*)-6-(3',5-epoxy-4'-hydroxy-1'-heptenyl)-2-hydroxy-3-(3"-methyl-2"-butenyl)benzaldehyde
| Internal ID | 198cae2c-86c7-4de0-b0e5-054030feec5b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (2S)-6-hydroxy-2-[(1R)-1-hydroxybutyl]-7-(3-methylbut-2-enyl)-2H-chromene-5-carbaldehyde |
| SMILES (Canonical) | CCCC(C1C=CC2=C(O1)C=C(C(=C2C=O)O)CC=C(C)C)O |
| SMILES (Isomeric) | CCC[C@H]([C@@H]1C=CC2=C(O1)C=C(C(=C2C=O)O)CC=C(C)C)O |
| InChI | InChI=1S/C19H24O4/c1-4-5-16(21)17-9-8-14-15(11-20)19(22)13(7-6-12(2)3)10-18(14)23-17/h6,8-11,16-17,21-22H,4-5,7H2,1-3H3/t16-,17+/m1/s1 |
| InChI Key | CZWWFFQRDUGZLF-SJORKVTESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O4 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (2S)-6-hydroxy-2-[(1R)-1-hydroxybutyl]-7-(3-methylbut-2-enyl)-2H-chromene-5-carbaldehyde |
| (2S)-6-hydroxy-2-((1R)-1-hydroxybutyl)-7-(3-methylbut-2-enyl)-2H-chromene-5-carbaldehyde |
| RefChem:69061 |
| CHEBI:220130 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6633 | 66.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8107 | 81.07% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5545 | 55.45% |
| P-glycoprotein inhibitior | - | 0.5737 | 57.37% |
| P-glycoprotein substrate | - | 0.5925 | 59.25% |
| CYP3A4 substrate | + | 0.5446 | 54.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7718 | 77.18% |
| CYP3A4 inhibition | - | 0.6349 | 63.49% |
| CYP2C9 inhibition | - | 0.5475 | 54.75% |
| CYP2C19 inhibition | + | 0.5626 | 56.26% |
| CYP2D6 inhibition | - | 0.7002 | 70.02% |
| CYP1A2 inhibition | + | 0.7149 | 71.49% |
| CYP2C8 inhibition | - | 0.7192 | 71.92% |
| CYP inhibitory promiscuity | + | 0.5330 | 53.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9518 | 95.18% |
| Carcinogenicity (trinary) | Non-required | 0.6898 | 68.98% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8681 | 86.81% |
| Skin irritation | - | 0.6954 | 69.54% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4279 | 42.79% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6319 | 63.19% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7054 | 70.54% |
| Acute Oral Toxicity (c) | III | 0.6003 | 60.03% |
| Estrogen receptor binding | + | 0.8692 | 86.92% |
| Androgen receptor binding | + | 0.5481 | 54.81% |
| Thyroid receptor binding | + | 0.5446 | 54.46% |
| Glucocorticoid receptor binding | + | 0.6347 | 63.47% |
| Aromatase binding | + | 0.5619 | 56.19% |
| PPAR gamma | + | 0.8312 | 83.12% |
| Honey bee toxicity | - | 0.8401 | 84.01% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 97.17% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.16% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.16% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.34% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.12% | 98.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.19% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.15% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.94% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.76% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.48% | 100.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.15% | 95.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.07% | 91.49% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.30% | 89.50% |
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 | 139591593 |
| LOTUS | LTS0272528 |
| wikiData | Q104973240 |