Phelligridimer A
| Internal ID | b3ededb6-c780-4e67-a1c6-f02355d92efb |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | (2S,3S,10E,22S,23S,30E)-3,23-bis(3,4-dihydroxyphenyl)-14,15,34,35,42,45-hexahydroxy-4,8,20,24,28,40-hexaoxanonacyclo[36.2.2.218,21.15,9.125,29.02,6.012,17.022,26.032,37]hexatetraconta-1(41),5,9(46),10,12,14,16,18(45),21(44),25,29(43),30,32,34,36,38(42)-hexadecaene-7,19,27,39-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H32O20/c53-27-7-3-21(11-29(27)55)47-43-40-18-36(62)42(50(64)72-40)26-16-34(60)32(58)10-20(26)2-6-24-14-38-46(52(66)68-24)44(48(70-38)22-4-8-28(54)30(56)12-22)39-17-35(61)41(49(63)71-39)25-15-33(59)31(57)9-19(25)1-5-23-13-37(69-47)45(43)51(65)67-23/h1-18,43-44,47-48,53-62H/b5-1+,6-2+/t43-,44-,47+,48+/m0/s1 |
| InChI Key | CJFXDDUPHVDEGG-WBQDRZHYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C52H32O20 |
| Molecular Weight | 976.80 g/mol |
| Exact Mass | 976.14869341 g/mol |
| Topological Polar Surface Area (TPSA) | 326.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 7.07 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 2 |
| CHEBI:66744 |
| CHEMBL1780029 |
| Q27135366 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9508 | 95.08% |
| Caco-2 | - | 0.8730 | 87.30% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7636 | 76.36% |
| OATP2B1 inhibitior | - | 0.5606 | 56.06% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.9693 | 96.93% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6847 | 68.47% |
| P-glycoprotein inhibitior | + | 0.7448 | 74.48% |
| P-glycoprotein substrate | - | 0.7500 | 75.00% |
| CYP3A4 substrate | + | 0.5920 | 59.20% |
| CYP2C9 substrate | + | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.6460 | 64.60% |
| CYP2C9 inhibition | + | 0.8875 | 88.75% |
| CYP2C19 inhibition | + | 0.6087 | 60.87% |
| CYP2D6 inhibition | - | 0.9088 | 90.88% |
| CYP1A2 inhibition | - | 0.6430 | 64.30% |
| CYP2C8 inhibition | + | 0.5974 | 59.74% |
| CYP inhibitory promiscuity | - | 0.7003 | 70.03% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4552 | 45.52% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8831 | 88.31% |
| Skin irritation | - | 0.5388 | 53.88% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7363 | 73.63% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7699 | 76.99% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7128 | 71.28% |
| Acute Oral Toxicity (c) | II | 0.6248 | 62.48% |
| Estrogen receptor binding | + | 0.7664 | 76.64% |
| Androgen receptor binding | + | 0.8155 | 81.55% |
| Thyroid receptor binding | + | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | - | 0.4742 | 47.42% |
| Aromatase binding | - | 0.4904 | 49.04% |
| PPAR gamma | + | 0.7311 | 73.11% |
| Honey bee toxicity | - | 0.8301 | 83.01% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.38% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.22% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.76% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.73% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.10% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.76% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.84% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.94% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 81.52% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.59% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16155688 |
| LOTUS | LTS0120860 |
| wikiData | Q27135366 |