(2R,2'R,2''R)-2alpha,2'alpha,2''alpha-Tris(3,4-dihydroxyphenyl)-4alpha,8':4'beta,6''-terchroman-3beta,3'alpha,3''beta,5,5',5'',7,7',7''-nonol
| Internal ID | d192f173-7010-43e5-bbc8-2353b698d269 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O |
| InChI | InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37-,38-,40-,41+,42+,43+,44+/m0/s1 |
| InChI Key | PBYRKMXDROOXMU-BVKCGVRKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H38O18 |
| Molecular Weight | 866.80 g/mol |
| Exact Mass | 866.20581436 g/mol |
| Topological Polar Surface Area (TPSA) | 331.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8698 | 86.98% |
| Caco-2 | - | 0.8944 | 89.44% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.4793 | 47.93% |
| OATP2B1 inhibitior | - | 0.7081 | 70.81% |
| OATP1B1 inhibitior | + | 0.9243 | 92.43% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7043 | 70.43% |
| P-glycoprotein inhibitior | + | 0.6950 | 69.50% |
| P-glycoprotein substrate | - | 0.7460 | 74.60% |
| CYP3A4 substrate | + | 0.5956 | 59.56% |
| CYP2C9 substrate | - | 0.5994 | 59.94% |
| CYP2D6 substrate | + | 0.5264 | 52.64% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9155 | 91.55% |
| CYP2C8 inhibition | + | 0.7268 | 72.68% |
| CYP inhibitory promiscuity | - | 0.8625 | 86.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8876 | 88.76% |
| Skin irritation | - | 0.6044 | 60.44% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8280 | 82.80% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7665 | 76.65% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7748 | 77.48% |
| Acute Oral Toxicity (c) | IV | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.7734 | 77.34% |
| Androgen receptor binding | + | 0.7435 | 74.35% |
| Thyroid receptor binding | + | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | - | 0.4878 | 48.78% |
| Aromatase binding | + | 0.5332 | 53.32% |
| PPAR gamma | + | 0.7257 | 72.57% |
| Honey bee toxicity | - | 0.7708 | 77.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6855 | 68.55% |
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 | 99.76% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.45% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 93.33% | 96.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.04% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.98% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.41% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.39% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.17% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.90% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.71% | 95.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.64% | 96.37% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.48% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 82.98% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.40% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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