Munjistin
PubChem CID: 160476
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| Compound Synonyms | Munjistin, 478-06-8, CCRIS 6444, 1,3-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid, 1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, DTXSID50197277, SCHEMBL6548219, DTXCID60119768, 1,3-dihydroxyanthraquinone-2-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | O=Ccccccc6C=O)cc%10cO)ccc6)O))C=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Superclass | Benzenoids |
| Subclass | Anthracenecarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H8O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLDISGVCDWLKQC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 1.0 |
| Synonyms | munjistin, munjistin (xanthopurpurin-2-carboxylic acid) |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cC(c)=O, cO |
| Compound Name | Munjistin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.032 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 284.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.710490142857143 |
| Inchi | InChI=1S/C15H8O6/c16-9-5-8-10(14(19)11(9)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21) |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anthracenecarboxylic acids |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecrista Absus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morinda Umbellata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference:ISBN:9788172363093