Angeloylgomisin P
| Internal ID | 07e35fed-657d-48f3-bdbd-dba8dc79179c |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@@]1(C)O)C)OCO4)OC)OC)OC)OC |
| InChI | InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26+,28+/m0/s1 |
| InChI Key | BKGUPIVDQHHVMV-ATODGADHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H34O9 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (hydroxy-tetramethoxy-dimethyl-[?]yl) (Z)-2-methylbut-2-enoate |
| CHEMBL491342 |
| [(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.7027 | 70.27% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6567 | 65.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8754 | 87.54% |
| OATP1B3 inhibitior | + | 0.9185 | 91.85% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9730 | 97.30% |
| P-glycoprotein inhibitior | + | 0.8525 | 85.25% |
| P-glycoprotein substrate | - | 0.6152 | 61.52% |
| CYP3A4 substrate | + | 0.6703 | 67.03% |
| CYP2C9 substrate | + | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | + | 0.8652 | 86.52% |
| CYP2C9 inhibition | + | 0.6612 | 66.12% |
| CYP2C19 inhibition | + | 0.7170 | 71.70% |
| CYP2D6 inhibition | - | 0.7313 | 73.13% |
| CYP1A2 inhibition | - | 0.5807 | 58.07% |
| CYP2C8 inhibition | + | 0.6312 | 63.12% |
| CYP inhibitory promiscuity | + | 0.6645 | 66.45% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4857 | 48.57% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8976 | 89.76% |
| Skin irritation | - | 0.7420 | 74.20% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | + | 0.5192 | 51.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5059 | 50.59% |
| Micronuclear | + | 0.5774 | 57.74% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7195 | 71.95% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7286 | 72.86% |
| Acute Oral Toxicity (c) | III | 0.4079 | 40.79% |
| Estrogen receptor binding | + | 0.8985 | 89.85% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6705 | 67.05% |
| Glucocorticoid receptor binding | + | 0.8447 | 84.47% |
| Aromatase binding | + | 0.5784 | 57.84% |
| PPAR gamma | + | 0.8369 | 83.69% |
| Honey bee toxicity | - | 0.6128 | 61.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5545 | 55.45% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 99.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.21% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.74% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.58% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.04% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.54% | 89.50% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.34% | 95.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.34% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 86.42% | 96.76% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.91% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.44% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.89% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.69% | 98.95% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.91% | 82.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.56% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.51% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.20% | 95.89% |
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 | 13844273 |
| NPASS | NPC297271 |
| LOTUS | LTS0141216 |
| wikiData | Q27135330 |