Atalanine
PubChem CID: 5281833
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| Compound Synonyms | Atalanine, 50906-85-9, C10644, (1S,2R)-10-(4,8-dihydroxy-6-methoxy-10-methyl-9-oxoacridin-3-yl)oxy-1,5-dihydroxy-11-methyl-2-propan-2-yl-1,2-dihydrofuro[2,3-c]acridin-6-one, AC1NQZ5X, CHEBI:2902, DTXSID20415197, Q27105873, (1S,2R)-10-(4,8-dihydroxy-6-methoxy-10-methyl-9-oxo-acridin-3-yl)oxy-1,5-dihydroxy-2-isopropyl-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC(CC3CCCC4C(C)C5CCC6CCCC6C5CC34)CCC21 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | COcccO)ccc6)nC)ccc6=O))cccc6O))Occcccc6nC)cccO[C@@H][C@H]5O))CC)C))))ccc6c%10=O)))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CC(OC3CCCC4C(O)C5CCC6OCCC6C5NC34)CCC21 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2R)-10-(4,8-dihydroxy-6-methoxy-10-methyl-9-oxoacridin-3-yl)oxy-1,5-dihydroxy-11-methyl-2-propan-2-yl-1,2-dihydrofuro[2,3-c]acridin-6-one |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H30N2O9 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2cc(Oc3cccc4c(=O)c5ccc6c(c5[nH]c34)CCO6)ccc12 |
| Inchi Key | PLAXYWZLYBHIDB-SZAHLOSFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | atalanine |
| Esol Class | Poorly soluble |
| Functional Groups | CO, c=O, cO, cOC, cOc, cn(c)C |
| Compound Name | Atalanine |
| Exact Mass | 610.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.195 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 610.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3/t33-,34+/m0/s1 |
| Smiles | CC(C)[C@@H]1[C@H](C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4OC5=C(C6=C(C=C5)C(=O)C7=C(N6C)C=C(C=C7O)OC)O)C)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Ceylanica (Plant) Rel Props:Reference:ISBN:9788185042084