Palasitrin
PubChem CID: 42607742
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| Compound Synonyms | Palasitrin, 2-((4-hydroxy-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methylidene)-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one, 2-[[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one, LMPK12130006, 494-49-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCCC(CC3CCCCC3)C2)CC2CC(CC3CCCCC3)CCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | OCCOCOcccccc6)OC=Ccccccc6)OCOCCO))CCC6O))O))O)))))))O))))))C5=O))))))))))CCC6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCC(OC3CCCCO3)C2)OC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O15 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2cccc(OC3CCCCO3)c2)Oc2cc(OC3CCCCO3)ccc21 |
| Inchi Key | HXDMAFOJZRTAQK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | palasitrin |
| Esol Class | Soluble |
| Functional Groups | CO, cC=C1OccC1=O, cO, cOC(C)OC |
| Compound Name | Palasitrin |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-11-2-3-12-14(7-11)39-16(19(12)31)6-10-1-4-13(30)15(5-10)40-27-25(37)23(35)21(33)18(9-29)42-27/h1-7,17-18,20-30,32-37H,8-9H2 |
| Smiles | C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Butea Monosperma (Plant) Rel Props:Reference:ISBN:9788185042053