Dahliane H
| Internal ID | 572aebd3-9c26-45f8-b031-b440805b0289 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,3S,4R,5R,6R,9R,12S)-4-acetyloxy-3-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-12-yl] acetate |
| SMILES (Canonical) | CC(C)C1C(C(C2C1(CCC3(CCC(C4=C3C2OC4)OC(=O)C)C)C)O)OC(=O)C |
| SMILES (Isomeric) | CC(C)[C@H]1[C@H]([C@H]([C@H]2[C@@]1(CC[C@@]3(CC[C@@H](C4=C3[C@@H]2OC4)OC(=O)C)C)C)O)OC(=O)C |
| InChI | InChI=1S/C24H36O6/c1-12(2)17-22(30-14(4)26)20(27)19-21-18-15(11-28-21)16(29-13(3)25)7-8-23(18,5)9-10-24(17,19)6/h12,16-17,19-22,27H,7-11H2,1-6H3/t16-,17-,19+,20-,21-,22+,23-,24+/m0/s1 |
| InChI Key | QKQWYCCVHVFKEM-WADRPXCBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | + | 0.5199 | 51.99% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8531 | 85.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6083 | 60.83% |
| P-glycoprotein inhibitior | + | 0.6403 | 64.03% |
| P-glycoprotein substrate | - | 0.6178 | 61.78% |
| CYP3A4 substrate | + | 0.6657 | 66.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.8694 | 86.94% |
| CYP2C9 inhibition | - | 0.6101 | 61.01% |
| CYP2C19 inhibition | - | 0.8308 | 83.08% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | + | 0.5523 | 55.23% |
| CYP2C8 inhibition | - | 0.6389 | 63.89% |
| CYP inhibitory promiscuity | - | 0.9193 | 91.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5254 | 52.54% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | + | 0.5248 | 52.48% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6125 | 61.25% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5647 | 56.47% |
| skin sensitisation | - | 0.8597 | 85.97% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5307 | 53.07% |
| Acute Oral Toxicity (c) | III | 0.5517 | 55.17% |
| Estrogen receptor binding | + | 0.7074 | 70.74% |
| Androgen receptor binding | + | 0.6123 | 61.23% |
| Thyroid receptor binding | + | 0.5350 | 53.50% |
| Glucocorticoid receptor binding | + | 0.6707 | 67.07% |
| Aromatase binding | + | 0.6498 | 64.98% |
| PPAR gamma | + | 0.5878 | 58.78% |
| Honey bee toxicity | - | 0.6439 | 64.39% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.28% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.37% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.49% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.36% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.22% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.73% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.40% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.22% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.64% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.32% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.19% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.92% | 97.14% |
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 | 146683331 |
| LOTUS | LTS0250927 |
| wikiData | Q105223275 |