Abacopterin I
| Internal ID | b535dc4b-0f77-460d-98a9-c1bb6d9326bd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(3S,5R,6S,7S,8R,10R,12S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),14,16-trien-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O14/c1-11-25(43-29-24(37)22(35)20(33)17(9-31)41-29)12(2)27-19-16(40-28-23(36)21(34)18(10-32)42-30(28)44-27)8-15(39-26(11)19)13-4-6-14(38-3)7-5-13/h4-7,15-18,20-24,28-37H,8-10H2,1-3H3/t15-,16+,17+,18+,20+,21+,22-,23-,24+,28+,29-,30-/m0/s1 |
| InChI Key | ILHUDIBLZBKODZ-MOXCVTMHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H38O14 |
| Molecular Weight | 622.60 g/mol |
| Exact Mass | 622.22615588 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.73 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| (2S,3R,4S,5S,6R)-2-(((3S,5R,6S,7S,8R,10R,12S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo(8.7.1.03,8.014,18)octadeca-1(18),14,16-trien-16-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| (2S,3R,4S,5S,6R)-2-[[(3S,5R,6S,7S,8R,10R,12S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),14,16-trien-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| RefChem:108474 |
| CHEMBL398501 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6278 | 62.78% |
| Caco-2 | - | 0.8606 | 86.06% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4760 | 47.60% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8433 | 84.33% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6193 | 61.93% |
| P-glycoprotein inhibitior | - | 0.5097 | 50.97% |
| P-glycoprotein substrate | - | 0.6722 | 67.22% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7697 | 76.97% |
| CYP3A4 inhibition | - | 0.9548 | 95.48% |
| CYP2C9 inhibition | - | 0.9130 | 91.30% |
| CYP2C19 inhibition | - | 0.8609 | 86.09% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.9233 | 92.33% |
| CYP2C8 inhibition | + | 0.4790 | 47.90% |
| CYP inhibitory promiscuity | - | 0.7517 | 75.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6624 | 66.24% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | - | 0.8436 | 84.36% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | + | 0.5963 | 59.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8503 | 85.03% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.7427 | 74.27% |
| skin sensitisation | - | 0.9238 | 92.38% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8281 | 82.81% |
| Acute Oral Toxicity (c) | III | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.8130 | 81.30% |
| Androgen receptor binding | + | 0.6457 | 64.57% |
| Thyroid receptor binding | + | 0.5286 | 52.86% |
| Glucocorticoid receptor binding | + | 0.5673 | 56.73% |
| Aromatase binding | + | 0.6075 | 60.75% |
| PPAR gamma | + | 0.6466 | 64.66% |
| Honey bee toxicity | - | 0.8166 | 81.66% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.6746 | 67.46% |
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 | 97.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.18% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.97% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.36% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.01% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.30% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.74% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.31% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.55% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23657446 |
| LOTUS | LTS0105123 |
| wikiData | Q105115204 |