Pmgvhtaltibnie-gloqphdasa-
| Internal ID | 83429bb8-ad54-42f4-9b5a-63dbfe87147d |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-[(1'R,3S,3aR,4'R,5'S,6R,6aS,23'R,25'S,26'R,35'R,36'R,37'R)-3,6a,11',12',15',16',17',31',32',36',37'-undecahydroxy-2',5,7',20',28',41'-hexaoxo-25'-(3,4,5-trihydroxybenzoyl)oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-10'-yl]oxy-3,4,5-trihydroxybenzoic acid |
| SMILES (Canonical) | C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@@H]2[C@](O1)([C@@]3(C(=O)O2)[C@@]45CC(=O)[C@@](O3)([C@]6([C@@H]4C7=C(O6)C(=C(C=C7C(=O)O[C@@H]8[C@@H]9[C@@H]([C@@H](COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O)O[C@H]8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O |
| InChI | InChI=1S/C54H38O37/c55-15-1-10(2-16(56)27(15)62)43(72)89-47-39-38-36(87-48(76)50-7-23(61)52(78,91-51(50)49(77)88-41-20(60)8-82-54(41,51)80)53(79)40(50)26-12(45(74)86-39)4-19(59)30(65)37(26)90-53)22(84-47)9-81-44(73)11-3-17(57)28(63)32(67)24(11)25-13(46(75)85-38)6-21(31(66)33(25)68)83-35-14(42(70)71)5-18(58)29(64)34(35)69/h1-6,20,22,36,38-41,47,55-60,62-69,78-80H,7-9H2,(H,70,71)/t20-,22+,36+,38-,39+,40+,41+,47-,50-,51+,52+,53+,54-/m0/s1 |
| InChI Key | PMGVHTALTIBNIE-GLOQPHDASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H38O37 |
| Molecular Weight | 1278.90 g/mol |
| Exact Mass | 1278.1091921 g/mol |
| Topological Polar Surface Area (TPSA) | 602.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -1.97 |
| H-Bond Acceptor | 36 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 5 |
| InChI=1/C54H38O37/c55-15-1-10(2-16(56)27(15)62)43(72)89-47-39-38-36(87-48(76)50-7-23(61)52(78,91-51(50)49(77)88-41-20(60)8-82-54(41,51)80)53(79)40(50)26-12(45(74)86-39)4-19(59)30(65)37(26)90-53)22(84-47)9-81-44(73)11-3-17(57)28(63)32(67)24(11)25-13(46(75) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6092 | 60.92% |
| Caco-2 | - | 0.8625 | 86.25% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5870 | 58.70% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.7811 | 78.11% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8111 | 81.11% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.7754 | 77.54% |
| CYP3A4 substrate | + | 0.7250 | 72.50% |
| CYP2C9 substrate | - | 0.5990 | 59.90% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.8943 | 89.43% |
| CYP2C9 inhibition | - | 0.8843 | 88.43% |
| CYP2C19 inhibition | - | 0.8025 | 80.25% |
| CYP2D6 inhibition | - | 0.8896 | 88.96% |
| CYP1A2 inhibition | - | 0.8940 | 89.40% |
| CYP2C8 inhibition | + | 0.8435 | 84.35% |
| CYP inhibitory promiscuity | - | 0.9386 | 93.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4978 | 49.78% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | - | 0.8105 | 81.05% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7037 | 70.37% |
| Micronuclear | + | 0.7733 | 77.33% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5415 | 54.15% |
| Acute Oral Toxicity (c) | III | 0.5453 | 54.53% |
| Estrogen receptor binding | + | 0.7833 | 78.33% |
| Androgen receptor binding | + | 0.7749 | 77.49% |
| Thyroid receptor binding | + | 0.5639 | 56.39% |
| Glucocorticoid receptor binding | + | 0.5718 | 57.18% |
| Aromatase binding | + | 0.6199 | 61.99% |
| PPAR gamma | + | 0.7516 | 75.16% |
| Honey bee toxicity | - | 0.6525 | 65.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8771 | 87.71% |
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 | 98.54% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.61% | 83.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.50% | 97.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.46% | 91.49% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.36% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.65% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.14% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.88% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.74% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.43% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.33% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.49% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.20% | 96.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.18% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.63% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 87.23% | 90.71% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.51% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.71% | 91.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.39% | 97.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.00% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.20% | 92.94% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.60% | 95.78% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 82.13% | 95.52% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.45% | 96.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.51% | 98.75% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 80.29% | 92.67% |
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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