Elsinochrome C
| Internal ID | c04e45e0-8fe6-4daa-a92f-0aa9e95043c4 |
| Taxonomy | Benzenoids > Perylenequinones |
| IUPAC Name | 9,16-dihydroxy-12,13-bis(1-hydroxyethyl)-5,10,15,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4(21),5,9,15,17(22),19-nonaene-7,18-dione |
| SMILES (Canonical) | CC(C1C(C2=C3C4=C1C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(C)O)O |
| SMILES (Isomeric) | CC(C1C(C2=C3C4=C1C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(C)O)O |
| InChI | InChI=1S/C30H28O10/c1-9(31)15-16(10(2)32)26-24-22-18(28(36)30(26)40-6)12(34)8-14(38-4)20(22)19-13(37-3)7-11(33)17-21(19)23(24)25(15)29(39-5)27(17)35/h7-10,15-16,31-32,35-36H,1-6H3 |
| InChI Key | ZMNNNJBGHWVPLI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H28O10 |
| Molecular Weight | 548.50 g/mol |
| Exact Mass | 548.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 24512-87-6 |
| NSC671197 |
| 1,2-Dihydro-5,10-dihydroxy-1,2-bis(1-hydroxyethyl)-3,7,8,12-tetramethoxybenzo[ghi]perylene-4,11-dione |
| 9,16-dihydroxy-12,13-bis(1-hydroxyethyl)-5,10,15,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4(21),5,9,15,17(22),19-nonaene-7,18-dione |
| CHEMBL1995908 |
| NSC-671197 |
| NCI60_025146 |
| dihydroxy-bis(1-hydroxyethyl)-tetramethoxy-[?]dione |
| 5,10-Dihydroxy-1,2-bis(1-hydroxyethyl)-3,7,8,12-tetramethoxy-1,2-dihydrobenzo[ghi]perylene-4,11-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | - | 0.6528 | 65.28% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7392 | 73.92% |
| OATP2B1 inhibitior | - | 0.7192 | 71.92% |
| OATP1B1 inhibitior | + | 0.8883 | 88.83% |
| OATP1B3 inhibitior | + | 0.7963 | 79.63% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8007 | 80.07% |
| P-glycoprotein inhibitior | + | 0.6155 | 61.55% |
| P-glycoprotein substrate | - | 0.8728 | 87.28% |
| CYP3A4 substrate | + | 0.5074 | 50.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8346 | 83.46% |
| CYP3A4 inhibition | - | 0.6391 | 63.91% |
| CYP2C9 inhibition | - | 0.6551 | 65.51% |
| CYP2C19 inhibition | - | 0.5878 | 58.78% |
| CYP2D6 inhibition | - | 0.7750 | 77.50% |
| CYP1A2 inhibition | + | 0.8860 | 88.60% |
| CYP2C8 inhibition | - | 0.7892 | 78.92% |
| CYP inhibitory promiscuity | + | 0.6251 | 62.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8895 | 88.95% |
| Carcinogenicity (trinary) | Non-required | 0.5166 | 51.66% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.7925 | 79.25% |
| Skin irritation | - | 0.6817 | 68.17% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | - | 0.6764 | 67.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5190 | 51.90% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9215 | 92.15% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8936 | 89.36% |
| Acute Oral Toxicity (c) | II | 0.5657 | 56.57% |
| Estrogen receptor binding | + | 0.7412 | 74.12% |
| Androgen receptor binding | + | 0.5646 | 56.46% |
| Thyroid receptor binding | - | 0.4877 | 48.77% |
| Glucocorticoid receptor binding | + | 0.6505 | 65.05% |
| Aromatase binding | - | 0.5964 | 59.64% |
| PPAR gamma | + | 0.6783 | 67.83% |
| Honey bee toxicity | - | 0.8320 | 83.20% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 | 96.67% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.55% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.97% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.64% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.32% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.40% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.38% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.02% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.98% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.40% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.26% | 99.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.83% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.56% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 495866 |
| LOTUS | LTS0109067 |
| wikiData | Q105379537 |