Np mrd loader

Showing NP-Card for 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside (NP0336471)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 06:24:14 UTC
Updated at2024-09-11 06:24:14 UTC
NP-MRD IDNP0336471
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside
Description Based on a literature review very few articles have been published on 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336471 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)


  Mrv2104 05262308562D          

 59 64  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 16  1  0  0  0  0
 35 18  1  0  0  0  0
 35 23  2  0  0  0  0
 36 27  1  0  0  0  0
 36 34  2  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 40 12  1  0  0  0  0
 41 19  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  2  0  0  0  0
 46 28  1  0  0  0  0
 47 29  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 33  1  0  0  0  0
 52  4  1  0  0  0  0
 52 17  1  0  0  0  0
 53 13  1  0  0  0  0
 53 37  1  0  0  0  0
 54 15  1  0  0  0  0
 54 37  1  0  0  0  0
 55 20  1  0  0  0  0
 55 38  1  0  0  0  0
 56 21  1  0  0  0  0
 56 38  1  0  0  0  0
 57 22  1  0  0  0  0
 57 39  1  0  0  0  0
 58 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 59 39  1  0  0  0  0
M  END
Download

3D MOL for NP0336471 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

Download
3D SDF for NP0336471 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

  Mrv2104 05262308562D          

 59 64  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 16  1  0  0  0  0
 35 18  1  0  0  0  0
 35 23  2  0  0  0  0
 36 27  1  0  0  0  0
 36 34  2  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 40 12  1  0  0  0  0
 41 19  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  2  0  0  0  0
 46 28  1  0  0  0  0
 47 29  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 33  1  0  0  0  0
 52  4  1  0  0  0  0
 52 17  1  0  0  0  0
 53 13  1  0  0  0  0
 53 37  1  0  0  0  0
 54 15  1  0  0  0  0
 54 37  1  0  0  0  0
 55 20  1  0  0  0  0
 55 38  1  0  0  0  0
 56 21  1  0  0  0  0
 56 38  1  0  0  0  0
 57 22  1  0  0  0  0
 57 39  1  0  0  0  0
 58 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 59 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1/C39H50O20/c1-14(2)5-10-18-20(55-38-32(50)29(47)25(43)21(12-40)56-38)11-19(41)23-27(45)36(34(58-35(18)23)16-6-8-17(52-4)9-7-16)59-39-33(51)30(48)26(44)22(57-39)13-53-37-31(49)28(46)24(42)15(3)54-37/h5-9,11,15,21-22,24-26,28-33,37-44,46-51H,10,12-13H2,1-4H3

> <INCHI_KEY>
SFPBPCAQVDGNMT-UHFFFAOYNA-N

> <FORMULA>
C39H50O20

> <MOLECULAR_WEIGHT>
838.809

> <EXACT_MASS>
838.28954401

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
83.95900799967777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <JCHEM_LOGP>
-0.9588026913333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.771332136075578

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0685441832984655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860437883792

> <JCHEM_POLAR_SURFACE_AREA>
313.44000000000005

> <JCHEM_REFRACTIVITY>
199.0337000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336471 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)
Download
PDB for NP0336471 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   52                                                            
CONECT    5   10   14                                                       
CONECT    6    8   16                                                       
CONECT    7    9   16                                                       
CONECT    8    6   17                                                       
CONECT    9    7   17                                                       
CONECT   10    5   18                                                       
CONECT   11   19   20                                                       
CONECT   12   21   40                                                       
CONECT   13   22   53                                                       
CONECT   14    1    2    5                                                  
CONECT   15    3   24   54                                                  
CONECT   16    6    7   34                                                  
CONECT   17    8    9   52                                                  
CONECT   18   10   20   35                                                  
CONECT   19   11   23   41                                                  
CONECT   20   11   18   55                                                  
CONECT   21   12   25   56                                                  
CONECT   22   13   26   57                                                  
CONECT   23   19   27   35                                                  
CONECT   24   15   28   42                                                  
CONECT   25   21   29   43                                                  
CONECT   26   22   30   44                                                  
CONECT   27   23   36   45                                                  
CONECT   28   24   31   46                                                  
CONECT   29   25   32   47                                                  
CONECT   30   26   33   48                                                  
CONECT   31   28   37   49                                                  
CONECT   32   29   38   50                                                  
CONECT   33   30   39   51                                                  
CONECT   34   16   36   58                                                  
CONECT   35   18   23   58                                                  
CONECT   36   27   34   59                                                  
CONECT   37   31   53   54                                                  
CONECT   38   32   55   56                                                  
CONECT   39   33   57   59                                                  
CONECT   40   12                                                            
CONECT   41   19                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52    4   17                                                       
CONECT   53   13   37                                                       
CONECT   54   15   37                                                       
CONECT   55   20   38                                                       
CONECT   56   21   38                                                       
CONECT   57   22   39                                                       
CONECT   58   34   35                                                       
CONECT   59   36   39                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

Download
3D PDB for NP0336471 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)
Download
SMILES for NP0336471 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)
COC1=CC=C(C=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O
Download
INCHI for NP0336471 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)
InChI=1/C39H50O20/c1-14(2)5-10-18-20(55-38-32(50)29(47)25(43)21(12-40)56-38)11-19(41)23-27(45)36(34(58-35(18)23)16-6-8-17(52-4)9-7-16)59-39-33(51)30(48)26(44)22(57-39)13-53-37-31(49)28(46)24(42)15(3)54-37/h5-9,11,15,21-22,24-26,28-33,37-44,46-51H,10,12-13H2,1-4H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC39H50O20
Average Mass838.8090 Da
Monoisotopic Mass838.28954 Da
IUPAC Name5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one
Traditional Name5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O
InChI Identifier
InChI=1/C39H50O20/c1-14(2)5-10-18-20(55-38-32(50)29(47)25(43)21(12-40)56-38)11-19(41)23-27(45)36(34(58-35(18)23)16-6-8-17(52-4)9-7-16)59-39-33(51)30(48)26(44)22(57-39)13-53-37-31(49)28(46)24(42)15(3)54-37/h5-9,11,15,21-22,24-26,28-33,37-44,46-51H,10,12-13H2,1-4H3
InChI KeySFPBPCAQVDGNMT-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.96ChemAxon
pKa (Strongest Acidic)7.07ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area313.44 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity199.03 m³·mol⁻¹ChemAxon
Polarizability83.96 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available