Atalaphylline
PubChem CID: 442887
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| Compound Synonyms | Atalaphylline, 28233-35-4, 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)-10H-acridin-9-one, 28233-34-3, C10645, 1,3,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)-9(10H)-acridinone, AC1L9DKZ, 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)acridin-9(10H)-one, CHEBI:2903, DTXSID10331993, MolPort-021-804-767, DBA23334, DBA23335, AKOS040763251, AK-693/21212001, Q27105874 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.8 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | CC=CCccO)cCC=CC)C))))ccc6[nH]ccO)cccc6c%10=O)))))))))))O)))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCCCC21 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)-10H-acridin-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H25NO4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2ccccc12 |
| Inchi Key | GLXYKTASIIUSRC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | atalaphylline |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, c[nH]c |
| Compound Name | Atalaphylline |
| Exact Mass | 379.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 379.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H25NO4/c1-12(2)8-10-15-20-18(23(28)16(21(15)26)11-9-13(3)4)22(27)14-6-5-7-17(25)19(14)24-20/h5-9,25-26,28H,10-11H2,1-4H3,(H,24,27) |
| Smiles | CC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(N2)C(=CC=C3)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21580180