Dalpaniculin
PubChem CID: 44257362
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| Compound Synonyms | Dalpaniculin, 5,7-dihydroxy-6-methoxy-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(2,4,5-trimethoxyphenyl)chromen-4-one, 5,7-dihydroxy-6-methoxy-8-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-3-(2,4,5-trimethoxyphenyl)chromen-4-one, CHEBI:186719, LMPK12050421, 133956-26-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cOC))ccc6occc6=O))cccOC))ccc6OC))))OC)))))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 |
| Classyfire Subclass | Isoflavonoid c-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5,7-dihydroxy-6-methoxy-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(2,4,5-trimethoxyphenyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O13 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 |
| Inchi Key | WEXHTLNFLWZFMD-OLSOVNKXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | dalpaniculin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | Dalpaniculin |
| Exact Mass | 536.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 536.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C25H28O13/c1-33-11-6-13(35-3)12(34-2)5-9(11)10-8-37-23-15(17(10)27)19(29)25(36-4)20(30)16(23)24-22(32)21(31)18(28)14(7-26)38-24/h5-6,8,14,18,21-22,24,26,28-32H,7H2,1-4H3/t14?,18-,21+,22?,24+/m1/s1 |
| Smiles | COC1=CC(=C(C=C1C2=COC3=C(C(=C(C(=C3C2=O)O)OC)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145