Abacopterin H
| Internal ID | 63a3173f-6612-4c46-9114-fbc2da48d7f1 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids |
| IUPAC Name | (3S,5R,6S,7S,8R,10R,12S)-5-(hydroxymethyl)-17-(methoxymethyl)-12-(4-methoxyphenyl)-15-methyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O10/c1-11-19(27)14(10-30-2)23-18-16(33-24-21(29)20(28)17(9-26)34-25(24)35-23)8-15(32-22(11)18)12-4-6-13(31-3)7-5-12/h4-7,15-17,20-21,24-29H,8-10H2,1-3H3/t15-,16+,17+,20+,21-,24+,25-/m0/s1 |
| InChI Key | ZVRUQULOIBIROB-RTUURROFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H30O10 |
| Molecular Weight | 490.50 g/mol |
| Exact Mass | 490.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEMBL264367 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5644 | 56.44% |
| Caco-2 | - | 0.7226 | 72.26% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4869 | 48.69% |
| OATP2B1 inhibitior | - | 0.7214 | 72.14% |
| OATP1B1 inhibitior | + | 0.7348 | 73.48% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7759 | 77.59% |
| P-glycoprotein inhibitior | - | 0.5459 | 54.59% |
| P-glycoprotein substrate | - | 0.6286 | 62.86% |
| CYP3A4 substrate | + | 0.6630 | 66.30% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7231 | 72.31% |
| CYP3A4 inhibition | - | 0.9315 | 93.15% |
| CYP2C9 inhibition | - | 0.8689 | 86.89% |
| CYP2C19 inhibition | - | 0.8422 | 84.22% |
| CYP2D6 inhibition | - | 0.9280 | 92.80% |
| CYP1A2 inhibition | - | 0.8703 | 87.03% |
| CYP2C8 inhibition | + | 0.6027 | 60.27% |
| CYP inhibitory promiscuity | - | 0.8275 | 82.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6444 | 64.44% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9466 | 94.66% |
| Skin irritation | - | 0.8368 | 83.68% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4051 | 40.51% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9001 | 90.01% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8431 | 84.31% |
| Acute Oral Toxicity (c) | III | 0.5892 | 58.92% |
| Estrogen receptor binding | + | 0.8058 | 80.58% |
| Androgen receptor binding | + | 0.6776 | 67.76% |
| Thyroid receptor binding | + | 0.6624 | 66.24% |
| Glucocorticoid receptor binding | + | 0.6325 | 63.25% |
| Aromatase binding | + | 0.5438 | 54.38% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.7989 | 79.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7569 | 75.69% |
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 | 98.28% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.74% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.07% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.41% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.45% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.06% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.87% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.95% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.43% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.14% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.43% | 97.53% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.02% | 90.17% |
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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| PubChem | 23657445 |
| LOTUS | LTS0137860 |
| wikiData | Q105384542 |