(-)-blennolide G
| Internal ID | 456f9829-cf2f-4674-b7c3-eb315397d5d2 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl (3R,4R,4aS)-1,4,8-trihydroxy-7-[(2S)-5-hydroxy-2-methoxycarbonyl-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-6-yl]-3-methyl-9-oxo-4,9a-dihydro-3H-xanthene-4a-carboxylate |
| SMILES (Canonical) | CC1CC(=O)OC1C2(CC(=O)C3=C(O2)C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(C=C(C6C5=O)O)C)O)C(=O)OC)O)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CC(=O)O[C@H]1[C@@]2(CC(=O)C3=C(O2)C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](C=C(C6C5=O)O)C)O)C(=O)OC)O)C(=O)OC |
| InChI | InChI=1S/C32H30O14/c1-12-9-16(33)23-26(38)22-19(46-32(23,27(12)39)30(41)43-4)8-6-15(25(22)37)14-5-7-18-21(24(14)36)17(34)11-31(45-18,29(40)42-3)28-13(2)10-20(35)44-28/h5-9,12-13,23,27-28,33,36-37,39H,10-11H2,1-4H3/t12-,13-,23?,27-,28-,31+,32+/m1/s1 |
| InChI Key | BFIKZOULJLLGSJ-PYLXVLSBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H30O14 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9574 | 95.74% |
| Caco-2 | - | 0.8334 | 83.34% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7761 | 77.61% |
| OATP2B1 inhibitior | - | 0.5676 | 56.76% |
| OATP1B1 inhibitior | + | 0.8011 | 80.11% |
| OATP1B3 inhibitior | + | 0.8321 | 83.21% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9379 | 93.79% |
| P-glycoprotein inhibitior | + | 0.7687 | 76.87% |
| P-glycoprotein substrate | + | 0.5716 | 57.16% |
| CYP3A4 substrate | + | 0.6995 | 69.95% |
| CYP2C9 substrate | + | 0.6236 | 62.36% |
| CYP2D6 substrate | - | 0.8453 | 84.53% |
| CYP3A4 inhibition | - | 0.6583 | 65.83% |
| CYP2C9 inhibition | - | 0.6933 | 69.33% |
| CYP2C19 inhibition | - | 0.7508 | 75.08% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.8129 | 81.29% |
| CYP2C8 inhibition | + | 0.5498 | 54.98% |
| CYP inhibitory promiscuity | - | 0.5202 | 52.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5706 | 57.06% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9102 | 91.02% |
| Skin irritation | - | 0.7645 | 76.45% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6428 | 64.28% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8323 | 83.23% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6372 | 63.72% |
| Acute Oral Toxicity (c) | I | 0.6731 | 67.31% |
| Estrogen receptor binding | + | 0.7733 | 77.33% |
| Androgen receptor binding | + | 0.8074 | 80.74% |
| Thyroid receptor binding | + | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | + | 0.7710 | 77.10% |
| Aromatase binding | + | 0.6573 | 65.73% |
| PPAR gamma | + | 0.6604 | 66.04% |
| Honey bee toxicity | - | 0.7927 | 79.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 99.50% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.32% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.95% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.77% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.04% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.79% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.97% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.85% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.66% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.26% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.26% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.41% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.81% | 90.00% |
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 | 139585413 |
| LOTUS | LTS0080773 |
| wikiData | Q77421777 |