(+)-ganotheaecolumol H
| Internal ID | 9bf95657-e568-4d7d-80cc-525ad3f78fbd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (2E,6E)-9-[(5R)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O6/c1-15(6-4-8-16(2)14-23)7-5-9-17-13-22(27-3,28-21(17)26)19-12-18(24)10-11-20(19)25/h7-8,10-14,24-25H,4-6,9H2,1-3H3/b15-7+,16-8+/t22-/m1/s1 |
| InChI Key | MOFNDUJXTNIVEF-GPBMSMNOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O6 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | - | 0.6374 | 63.74% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8511 | 85.11% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8282 | 82.82% |
| OATP1B3 inhibitior | + | 0.8881 | 88.81% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9758 | 97.58% |
| P-glycoprotein inhibitior | + | 0.7330 | 73.30% |
| P-glycoprotein substrate | - | 0.5751 | 57.51% |
| CYP3A4 substrate | + | 0.6427 | 64.27% |
| CYP2C9 substrate | + | 0.7855 | 78.55% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | + | 0.5427 | 54.27% |
| CYP2C9 inhibition | - | 0.6162 | 61.62% |
| CYP2C19 inhibition | - | 0.5130 | 51.30% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | + | 0.6515 | 65.15% |
| CYP2C8 inhibition | + | 0.6199 | 61.99% |
| CYP inhibitory promiscuity | + | 0.5382 | 53.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8339 | 83.39% |
| Carcinogenicity (trinary) | Non-required | 0.6271 | 62.71% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8592 | 85.92% |
| Skin irritation | - | 0.7672 | 76.72% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3945 | 39.45% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6032 | 60.32% |
| skin sensitisation | - | 0.8251 | 82.51% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5055 | 50.55% |
| Acute Oral Toxicity (c) | II | 0.4333 | 43.33% |
| Estrogen receptor binding | + | 0.8135 | 81.35% |
| Androgen receptor binding | + | 0.6625 | 66.25% |
| Thyroid receptor binding | + | 0.6621 | 66.21% |
| Glucocorticoid receptor binding | + | 0.8168 | 81.68% |
| Aromatase binding | + | 0.6077 | 60.77% |
| PPAR gamma | + | 0.6694 | 66.94% |
| Honey bee toxicity | - | 0.7888 | 78.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 | 99.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.08% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.42% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.32% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.05% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.31% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.20% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.86% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.44% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.72% | 99.15% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.31% | 92.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.44% | 82.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.27% | 98.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.02% | 99.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.87% | 94.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.52% | 80.00% |
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 | 139590271 |
| LOTUS | LTS0106797 |
| wikiData | Q105168867 |