ChemDB: Chemical Search
Download
Chemical ID: 5199440
Chemical ID:
5199440
Name [?]:
3,5,7-trihydroxy-2-[8-(4-hydroxy-3-methoxy-phenyl)-9-(hydroxymethyl)-7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-3-yl]-chroman-4-one
SMILES [?]:
COc1cc(ccc1O)C2C(Oc3cc(ccc3O2)C4C(C(=O)c5c(cc(cc5O4)O)O)O)CO
InChi [?]:
InChI=1/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,16,7,17,4,14,26,28,34,5,15,27,8,25,18,3,13,29,11,24,22,21,10,20,35,31,9,32,23,33,2,12,19,30/rA:35cCOCCCCCCOCCOCCCCCCOCCCOCCCCCCOOOOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;s15;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s20s29;s27;s25;s21;s11;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22O10 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 6.1092 |
Area: | 681.306 |
Solvation: | -10.9234 |
Coulombic: | -120.638 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 482.436 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 10 |
XLogP: | 2.33 |
LogP (Chemaxon): | 2.75 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|