Ustilobisorbicillinol A
| Internal ID | 1b81acdc-4716-4edf-b5ba-0de103abc7c1 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | (2S,3S,5S,7R,10R,11R)-19-[(2E,4E)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.02,7.03,11.05,10.016,21]henicosa-1(13),14,16,18,20-pentaene-6,8,12-trione |
| SMILES (Canonical) | CC=CC=CC(=O)C1=C(C(=C2C(=C1)C3=C(C(=O)C4C5C(=C(C=CC=CC)O)C(=O)C6(C3C4(OC5(C6=O)C)O)C)C(=C2O)O)C)O |
| SMILES (Isomeric) | C/C=C/C=C/C(=O)C1=C(C(=C2C(=C1)C3=C(C(=O)[C@H]4[C@@H]5C(=C(/C=C/C=C/C)O)C(=O)[C@]6([C@H]3[C@@]4(O[C@@]5(C6=O)C)O)C)C(=C2O)O)C)O |
| InChI | InChI=1S/C35H32O10/c1-6-8-10-12-18(36)16-14-17-20(15(3)26(16)38)28(40)29(41)23-21(17)30-33(4)31(42)22(19(37)13-11-9-7-2)24-25(27(23)39)35(30,44)45-34(24,5)32(33)43/h6-14,24-25,30,37-38,40-41,44H,1-5H3/b8-6+,9-7+,12-10+,13-11+,22-19?/t24-,25+,30-,33+,34-,35+/m0/s1 |
| InChI Key | WTLLQIFQVMECCR-PADNCOKGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H32O10 |
| Molecular Weight | 612.60 g/mol |
| Exact Mass | 612.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9644 | 96.44% |
| Caco-2 | - | 0.8019 | 80.19% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7071 | 70.71% |
| OATP2B1 inhibitior | - | 0.5579 | 55.79% |
| OATP1B1 inhibitior | + | 0.7637 | 76.37% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9538 | 95.38% |
| P-glycoprotein inhibitior | + | 0.6875 | 68.75% |
| P-glycoprotein substrate | + | 0.5381 | 53.81% |
| CYP3A4 substrate | + | 0.6916 | 69.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.7469 | 74.69% |
| CYP2C9 inhibition | - | 0.5838 | 58.38% |
| CYP2C19 inhibition | + | 0.5222 | 52.22% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.6506 | 65.06% |
| CYP2C8 inhibition | + | 0.7898 | 78.98% |
| CYP inhibitory promiscuity | - | 0.6370 | 63.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4217 | 42.17% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8808 | 88.08% |
| Skin irritation | - | 0.6454 | 64.54% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | + | 0.5724 | 57.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3782 | 37.82% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7446 | 74.46% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8509 | 85.09% |
| Acute Oral Toxicity (c) | III | 0.3743 | 37.43% |
| Estrogen receptor binding | + | 0.7586 | 75.86% |
| Androgen receptor binding | + | 0.7768 | 77.68% |
| Thyroid receptor binding | + | 0.6063 | 60.63% |
| Glucocorticoid receptor binding | + | 0.7105 | 71.05% |
| Aromatase binding | - | 0.4841 | 48.41% |
| PPAR gamma | + | 0.7825 | 78.25% |
| Honey bee toxicity | - | 0.7879 | 78.79% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 99.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.56% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.15% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.03% | 85.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.69% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.89% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.86% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.46% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.46% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.25% | 91.19% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.40% | 91.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.24% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.42% | 90.71% |
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 | 146683169 |
| LOTUS | LTS0137032 |
| wikiData | Q105312635 |