Penicillanthranin B
| Internal ID | 32ddf1ac-8e39-4b13-b467-25ca54b8444c |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-[1,3,8-trihydroxy-6-(hydroxymethyl)-9,10-dioxoanthracen-2-yl]-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H24O11/c1-8-10(3)39-27(20-16(8)9(2)22(32)21(26(20)36)28(37)38)19-15(31)6-13-18(25(19)35)24(34)17-12(23(13)33)4-11(7-29)5-14(17)30/h4-6,8,10,27,29-32,35-36H,7H2,1-3H3,(H,37,38)/t8-,10-,27-/m1/s1 |
| InChI Key | NOXJVOYPWPDNGN-GGZILCNGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H24O11 |
| Molecular Weight | 536.50 g/mol |
| Exact Mass | 536.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| SCHEMBL23522404 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7649 | 76.49% |
| Caco-2 | - | 0.8197 | 81.97% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7591 | 75.91% |
| OATP2B1 inhibitior | + | 0.5735 | 57.35% |
| OATP1B1 inhibitior | + | 0.7859 | 78.59% |
| OATP1B3 inhibitior | - | 0.2153 | 21.53% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4904 | 49.04% |
| P-glycoprotein inhibitior | - | 0.4351 | 43.51% |
| P-glycoprotein substrate | - | 0.6245 | 62.45% |
| CYP3A4 substrate | + | 0.5880 | 58.80% |
| CYP2C9 substrate | + | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8904 | 89.04% |
| CYP3A4 inhibition | - | 0.8031 | 80.31% |
| CYP2C9 inhibition | - | 0.5565 | 55.65% |
| CYP2C19 inhibition | - | 0.8398 | 83.98% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.6699 | 66.99% |
| CYP2C8 inhibition | + | 0.4681 | 46.81% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7302 | 73.02% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8195 | 81.95% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | + | 0.6725 | 67.25% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7653 | 76.53% |
| Micronuclear | + | 0.6974 | 69.74% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.9355 | 93.55% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8051 | 80.51% |
| Acute Oral Toxicity (c) | III | 0.3821 | 38.21% |
| Estrogen receptor binding | + | 0.7914 | 79.14% |
| Androgen receptor binding | + | 0.7218 | 72.18% |
| Thyroid receptor binding | - | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | + | 0.6865 | 68.65% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6496 | 64.96% |
| Honey bee toxicity | - | 0.9086 | 90.86% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9547 | 95.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.09% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.64% | 96.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.24% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.24% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.88% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.01% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.97% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.37% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.74% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.53% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 85.42% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.43% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.67% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.93% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.07% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.71% | 90.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.61% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.05% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71467135 |
| LOTUS | LTS0122172 |
| wikiData | Q77384809 |