8-Chloro-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-6-carbaldehyde
| Internal ID | 3afb4525-c670-40b6-ae6d-169e532b275d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 8-chloro-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-6-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H31ClO4/c1-14(2)8-6-9-15(3)10-7-11-23(5)19(26)12-17-21(27)18(13-25)16(4)20(24)22(17)28-23/h8,10,13,19,26-27H,6-7,9,11-12H2,1-5H3 |
| InChI Key | REBFEADTNYYLME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31ClO4 |
| Molecular Weight | 406.90 g/mol |
| Exact Mass | 406.1910872 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.5314 | 53.14% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7644 | 76.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7671 | 76.71% |
| OATP1B3 inhibitior | + | 0.8913 | 89.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7974 | 79.74% |
| P-glycoprotein inhibitior | - | 0.5085 | 50.85% |
| P-glycoprotein substrate | - | 0.6404 | 64.04% |
| CYP3A4 substrate | + | 0.6640 | 66.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7790 | 77.90% |
| CYP3A4 inhibition | - | 0.8138 | 81.38% |
| CYP2C9 inhibition | - | 0.6690 | 66.90% |
| CYP2C19 inhibition | - | 0.5923 | 59.23% |
| CYP2D6 inhibition | - | 0.8545 | 85.45% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5229 | 52.29% |
| CYP inhibitory promiscuity | - | 0.6394 | 63.94% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8449 | 84.49% |
| Carcinogenicity (trinary) | Non-required | 0.6333 | 63.33% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.6505 | 65.05% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6632 | 66.32% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7781 | 77.81% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5633 | 56.33% |
| Acute Oral Toxicity (c) | III | 0.4861 | 48.61% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | + | 0.5691 | 56.91% |
| Thyroid receptor binding | + | 0.7582 | 75.82% |
| Glucocorticoid receptor binding | + | 0.8358 | 83.58% |
| Aromatase binding | + | 0.7912 | 79.12% |
| PPAR gamma | + | 0.8458 | 84.58% |
| Honey bee toxicity | - | 0.7938 | 79.38% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 98.26% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.67% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.31% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.83% | 98.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.86% | 96.90% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.44% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.72% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.64% | 97.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.51% | 92.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.93% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815059 |
| LOTUS | LTS0113558 |
| wikiData | Q104196510 |