Wailupemycin H
| Internal ID | 2b6978da-1b94-458e-825d-88c610d7eb2c |
| Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
| IUPAC Name | 6-[(1S,2R)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-3-[[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]-4-hydroxypyran-2-one |
| SMILES (Canonical) | C1C(=O)C2=C(C=CC=C2O)C(C1(C3=CC=CC=C3)O)C4=CC(=C(C(=O)O4)CC5=C(C=C(OC5=O)C6=C7C=CC=C(C7=C(C=C6C8=CC=CC=C8)O)O)O)O |
| SMILES (Isomeric) | C1C(=O)C2=C(C=CC=C2O)[C@@H]([C@]1(C3=CC=CC=C3)O)C4=CC(=C(C(=O)O4)CC5=C(C=C(OC5=O)C6=C7C=CC=C(C7=C(C=C6C8=CC=CC=C8)O)O)O)O |
| InChI | InChI=1S/C43H30O11/c44-29-15-7-13-24-37(26(18-33(48)38(24)29)22-9-3-1-4-10-22)35-19-31(46)27(41(50)53-35)17-28-32(47)20-36(54-42(28)51)40-25-14-8-16-30(45)39(25)34(49)21-43(40,52)23-11-5-2-6-12-23/h1-16,18-20,40,44-48,52H,17,21H2/t40-,43+/m1/s1 |
| InChI Key | QHYKKBSQYKEHSK-DQMMNQMOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H30O11 |
| Molecular Weight | 722.70 g/mol |
| Exact Mass | 722.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.81 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8140 | 81.40% |
| Caco-2 | - | 0.8957 | 89.57% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7235 | 72.35% |
| OATP2B1 inhibitior | - | 0.5638 | 56.38% |
| OATP1B1 inhibitior | + | 0.8017 | 80.17% |
| OATP1B3 inhibitior | + | 0.8510 | 85.10% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8923 | 89.23% |
| P-glycoprotein inhibitior | + | 0.7453 | 74.53% |
| P-glycoprotein substrate | + | 0.5877 | 58.77% |
| CYP3A4 substrate | + | 0.7005 | 70.05% |
| CYP2C9 substrate | + | 0.8468 | 84.68% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.7767 | 77.67% |
| CYP2C9 inhibition | - | 0.7288 | 72.88% |
| CYP2C19 inhibition | - | 0.9111 | 91.11% |
| CYP2D6 inhibition | - | 0.9560 | 95.60% |
| CYP1A2 inhibition | - | 0.9741 | 97.41% |
| CYP2C8 inhibition | + | 0.7377 | 73.77% |
| CYP inhibitory promiscuity | - | 0.9316 | 93.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5901 | 59.01% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7015 | 70.15% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7597 | 75.97% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.8840 | 88.40% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7310 | 73.10% |
| Acute Oral Toxicity (c) | I | 0.3330 | 33.30% |
| Estrogen receptor binding | + | 0.7970 | 79.70% |
| Androgen receptor binding | + | 0.8137 | 81.37% |
| Thyroid receptor binding | + | 0.5558 | 55.58% |
| Glucocorticoid receptor binding | + | 0.7078 | 70.78% |
| Aromatase binding | + | 0.5647 | 56.47% |
| PPAR gamma | + | 0.7552 | 75.52% |
| Honey bee toxicity | - | 0.7220 | 72.20% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8956 | 89.56% |
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 | 99.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.99% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.63% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.22% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.01% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.18% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.49% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.80% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.07% | 92.62% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 84.81% | 95.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.44% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.56% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.90% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.86% | 91.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.77% | 97.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.71% | 96.67% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.17% | 96.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.53% | 95.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.30% | 91.49% |
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 | 156581305 |
| LOTUS | LTS0105043 |
| wikiData | Q105221203 |