3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(11S)-15-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-13-hydroxy-9-(4-hydroxyphenyl)-18-oxa-8-azapentacyclo[9.8.0.02,7.08,19.012,17]nonadeca-1(19),2,4,6,9,12,14,16-octaen-10-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
| Internal ID | 2aea4b80-3349-4a1d-94ff-35283eebf345 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids |
| IUPAC Name | 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(11S)-15-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-13-hydroxy-9-(4-hydroxyphenyl)-18-oxa-8-azapentacyclo[9.8.0.02,7.08,19.012,17]nonadeca-1(19),2,4,6,9,12,14,16-octaen-10-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H49NO26/c49-13-23-34(58)39(63)43(74-46-41(65)38(62)36(60)25(72-46)15-67-29(57)12-27(54)55)47(70-23)73-42-32-30-19-3-1-2-4-20(19)48(33(42)16-5-7-17(50)8-6-16)44(30)69-22-10-18(9-21(51)31(22)32)68-45-40(64)37(61)35(59)24(71-45)14-66-28(56)11-26(52)53/h1-10,23-25,32,34-41,43,45-47,49-51,58-65H,11-15H2,(H,52,53)(H,54,55)/t23-,24-,25-,32-,34-,35-,36-,37+,38+,39+,40-,41-,43-,45-,46+,47+/m1/s1 |
| InChI Key | GJMJYQBVAWYUKL-GLYRLMLOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H49NO26 |
| Molecular Weight | 1043.90 g/mol |
| Exact Mass | 1043.25428067 g/mol |
| Topological Polar Surface Area (TPSA) | 419.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -2.61 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(11S)-15-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-13-hydroxy-9-(4-hydroxyphenyl)-18-oxa-8-azapentacyclo[9.8.0.02,7.08,19.012,17]nonadeca-1(19),2,4,6,9,12,14,16-octaen-10-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f3e6a590-852b-11ee-820f-131bcbaf6010.jpg "2D Structure of 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(11S)-15-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-13-hydroxy-9-(4-hydroxyphenyl)-18-oxa-8-azapentacyclo[9.8.0.02,7.08,19.012,17]nonadeca-1(19),2,4,6,9,12,14,16-octaen-10-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6990 | 69.90% |
| Caco-2 | - | 0.8687 | 86.87% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.4130 | 41.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9391 | 93.91% |
| P-glycoprotein inhibitior | + | 0.7248 | 72.48% |
| P-glycoprotein substrate | + | 0.5787 | 57.87% |
| CYP3A4 substrate | + | 0.7111 | 71.11% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.8009 | 80.09% |
| CYP2C9 inhibition | - | 0.8037 | 80.37% |
| CYP2C19 inhibition | - | 0.8177 | 81.77% |
| CYP2D6 inhibition | - | 0.8948 | 89.48% |
| CYP1A2 inhibition | - | 0.6611 | 66.11% |
| CYP2C8 inhibition | + | 0.8429 | 84.29% |
| CYP inhibitory promiscuity | - | 0.7153 | 71.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5402 | 54.02% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.7883 | 78.83% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7006 | 70.06% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7557 | 75.57% |
| skin sensitisation | - | 0.8596 | 85.96% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9320 | 93.20% |
| Acute Oral Toxicity (c) | III | 0.5795 | 57.95% |
| Estrogen receptor binding | + | 0.7566 | 75.66% |
| Androgen receptor binding | + | 0.7230 | 72.30% |
| Thyroid receptor binding | + | 0.5458 | 54.58% |
| Glucocorticoid receptor binding | + | 0.5920 | 59.20% |
| Aromatase binding | + | 0.5355 | 53.55% |
| PPAR gamma | + | 0.7508 | 75.08% |
| Honey bee toxicity | - | 0.6958 | 69.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8601 | 86.01% |
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 | 98.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.94% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.54% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.25% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.02% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.50% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.75% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.23% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.82% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.95% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.48% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.15% | 97.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.28% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.20% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.83% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.48% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.13% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.67% | 95.50% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.45% | 90.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.10% | 83.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.67% | 88.00% |
| CHEMBL4531 | P17931 | Galectin-3 | 80.51% | 96.90% |
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 | 163047278 |
| LOTUS | LTS0269829 |
| wikiData | Q105009475 |