Carmine
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Basic Info
| FADB-China ID | C0045 |
| Substance Name | Colorant |
| Substance Chinese Name | 着色剂 |
| Molecular Name | Carmine |
| Molecular Chinese Name | 胭脂红 |
| 2D Structure | |
| CAS Number | 1260-17-9 |
| PubChem CID | 10255083 |
| Formula | C22H20O13 |
| IUPAC Name | 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid |
| InChI Key | DGQLVPJVXFOQEV-JNVSTXMASA-N |
| InChI | InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1 |
| Canonical SMILES | CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O |
| Isomeric SMILES | CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Improve color |
| Molecular Synonyms |
Carmine
1260-17-9
Natural red 4
CI Natural Red 4
Cochineal
San-Ei Gen San Red 1
Coccinellin
E 120 (dye)
CARMINIC ACID
UNII-CID8Z8N95N
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 06, 2019 11:01 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 492.4 |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 3 |
| Complexity | 864 |
| Monoisotopic Mass | 492.0903907 |
| Exact Mass | 492.0903907 |
| XLogP | 0.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.8458 |
| Human Intestinal Absorption | HIA+ | 0.8417 |
| Caco-2 Permeability | Caco2- | 0.8872 |
| P-glycoprotein Substrate | Substrate | 0.6493 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9315 |
| Non-inhibitor | 0.8982 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9114 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6163 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7284 |
| CYP450 2D6 Substrate | Non-substrate | 0.8527 |
| CYP450 3A4 Substrate | Non-substrate | 0.5754 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8873 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9018 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9727 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9423 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9337 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8922 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9711 |
| Non-inhibitor | 0.7727 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Non-carcinogens | 0.9518 |
| Fish Toxicity | High FHMT | 0.9348 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9453 |
| Honey Bee Toxicity | High HBT | 0.5446 |
| Biodegradation | Ready biodegradable | 0.5087 |
| Acute Oral Toxicity | III | 0.4005 |
| Carcinogenicity (Three-class) | Non-required | 0.7236 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.5524 | LogS |
| Caco-2 Permeability | -0.6858 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6570 | LD50, mol/kg |
| Fish Toxicity | 0.9557 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0795 | pIGC50, ug/L |
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