Erabulenol B
| Internal ID | de3878a9-9f85-43a1-a1f1-780502b58866 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-4,6,7a-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H30O10/c1-10-8-15(12(3)31)22(33)16(21(10)32)9-14-11(2)17-18-19(23(14)34)24(35)26(39-7)25(36)20(18)27(37)30(38)28(17)40-13(4)29(30,5)6/h8,13,32-33,35-36,38H,9H2,1-7H3 |
| InChI Key | RRMVDSDCIMVCIP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H30O10 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| RefChem:137448 |
| 2-((3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl)-4,6,7a-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno(1,2-b)furan-3,7-dione |
| 212068-90-1 |
| SCHEMBL8274487 |
| SCHEMBL29711672 |
| CHEBI:202930 |
| 2-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-4,6,7a-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9h-phenaleno[3,2-b]furan-3,7-dione |
| 2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-4,6,7a-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]uran-3,7-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.7147 | 71.47% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6355 | 63.55% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.7430 | 74.30% |
| OATP1B3 inhibitior | + | 0.8526 | 85.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8221 | 82.21% |
| P-glycoprotein inhibitior | - | 0.4619 | 46.19% |
| P-glycoprotein substrate | - | 0.5401 | 54.01% |
| CYP3A4 substrate | + | 0.6555 | 65.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | - | 0.7301 | 73.01% |
| CYP2C9 inhibition | + | 0.7896 | 78.96% |
| CYP2C19 inhibition | + | 0.5175 | 51.75% |
| CYP2D6 inhibition | - | 0.7586 | 75.86% |
| CYP1A2 inhibition | + | 0.7712 | 77.12% |
| CYP2C8 inhibition | + | 0.6234 | 62.34% |
| CYP inhibitory promiscuity | + | 0.8637 | 86.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5161 | 51.61% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.6982 | 69.82% |
| Skin irritation | - | 0.7421 | 74.21% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5896 | 58.96% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7526 | 75.26% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7179 | 71.79% |
| Acute Oral Toxicity (c) | III | 0.5394 | 53.94% |
| Estrogen receptor binding | + | 0.8576 | 85.76% |
| Androgen receptor binding | + | 0.6736 | 67.36% |
| Thyroid receptor binding | + | 0.5866 | 58.66% |
| Glucocorticoid receptor binding | + | 0.7659 | 76.59% |
| Aromatase binding | + | 0.7407 | 74.07% |
| PPAR gamma | + | 0.7628 | 76.28% |
| Honey bee toxicity | - | 0.8121 | 81.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 99.14% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.75% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.42% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.66% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.09% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.98% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.49% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.46% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.23% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.26% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.72% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.28% | 91.19% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.04% | 92.68% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.80% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.44% | 97.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.04% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.78% | 96.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.16% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135475376 |
| LOTUS | LTS0174528 |
| wikiData | Q77374364 |