Prodelphinidin B3
| Internal ID | 5d41441b-99bc-4cee-8b6f-a93056bf259c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2R,3S)-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O |
| InChI | InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24-,27-,28+,29+/m0/s1 |
| InChI Key | RTEDIEITOBJPNI-MDPSILPBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H26O14 |
| Molecular Weight | 610.50 g/mol |
| Exact Mass | 610.13225550 g/mol |
| Topological Polar Surface Area (TPSA) | 261.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 3 |
| 78362-05-7 |
| (+)-Prodelphinidin B3 |
| YKF63X6RDD |
| (2R,3S)-2-(3,4,5-Trihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| (4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 3,3',4,4'-tetrahydro-2,2'-bis(3,4,5-trihydroxyphenyl)-, (2R,2'R,3S,3'S,4S)- |
| ProdelphinidinB3 |
| UNII-YKF63X6RDD |
| CHEMBL2414346 |
| DTXSID001030248 |
| Gallocatechin-(4alpha->8)-gallocatechin |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8698 | 86.98% |
| Caco-2 | - | 0.9105 | 91.05% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4793 | 47.93% |
| OATP2B1 inhibitior | - | 0.5617 | 56.17% |
| OATP1B1 inhibitior | + | 0.9385 | 93.85% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8809 | 88.09% |
| P-glycoprotein inhibitior | + | 0.6518 | 65.18% |
| P-glycoprotein substrate | - | 0.7613 | 76.13% |
| CYP3A4 substrate | + | 0.5655 | 56.55% |
| 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 | + | 0.6585 | 65.85% |
| 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 | - | 0.8307 | 83.07% |
| Skin irritation | - | 0.6044 | 60.44% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8828 | 88.28% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7665 | 76.65% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7081 | 70.81% |
| Acute Oral Toxicity (c) | IV | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.7506 | 75.06% |
| Androgen receptor binding | + | 0.7704 | 77.04% |
| Thyroid receptor binding | + | 0.6492 | 64.92% |
| Glucocorticoid receptor binding | + | 0.5812 | 58.12% |
| Aromatase binding | - | 0.5398 | 53.98% |
| PPAR gamma | + | 0.7508 | 75.08% |
| Honey bee toxicity | - | 0.8281 | 82.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 99.66% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.10% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 93.14% | 96.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.11% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.89% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.16% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 85.15% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.00% | 99.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.85% | 99.15% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.76% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.20% | 96.37% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.50% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.68% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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