Puddumin-A
PubChem CID: 184173
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| Compound Synonyms | 110187-26-3, Puddumin-A, DTXSID00911521, 7-O-(beta-D-Glucopyranosyl)-5-O-methyl naringenin, 2-(4-Hydroxyphenyl)-5-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl hexopyranoside, 4H-1-Benzopyran-4-one, 7-(alpha-D-glucopyranosyloxy)-2,3-dihydro-2-(4- hydroxyphenyl)-5-methoxy-, (S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OC[C@H]O[C@@H]OcccO[C@@H]CC=O)c6cc%10)OC))))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O10 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 |
| Inchi Key | YKLXLXHFKNDXOH-YMTXFHFDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | puddumin a, puddumin a[7-o-β-d-glucopyranosyl-5-o-methyl naringenin], puddumin-a |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Puddumin-A |
| Exact Mass | 448.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H24O10/c1-29-15-6-12(30-22-21(28)20(27)19(26)17(9-23)32-22)7-16-18(15)13(25)8-14(31-16)10-2-4-11(24)5-3-10/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 Prunus Cerasoides (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461