Dalpanin
PubChem CID: 442769
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| Compound Synonyms | Dalpanin, 37376-13-9, 5,7-dihydroxy-3-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one, DTXSID20331944, C10416, 5,7-dihydroxy-3-[6-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chroman-4-one, AC1L9DDT, 5,7-dihydroxy-3-(6-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)chroman-4-one, CHEBI:4310, DTXCID00283038, Q27106330 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCC3CCCC3C2)CCC2C(C3CCCCC3)CCCC12 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6OCCC6=O))cccCCOc5cc9O)))))CO)C)C))))))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCC3C2)COC2C(C3CCCCO3)CCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-3-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O12 |
| Scaffold Graph Node Bond Level | O=C1c2cccc(C3CCCCO3)c2OCC1c1ccc2c(c1)CCO2 |
| Inchi Key | FBAPMDCZDDOJRF-VEWMLLAHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dalpanin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(C)=O, cO, cOC |
| Compound Name | Dalpanin |
| Exact Mass | 534.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 534.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11?,16-,17?,21-,22+,23-,25+/m1/s1 |
| Smiles | CC(C)(C1CC2=CC(=C(C=C2O1)O)C3COC4=C(C(=CC(=C4C3=O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](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 | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084