Np mrd loader

Showing NP-Card for Sinensal-alpha (NP0050154)

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Record Information
Version2.0
Created at2022-03-17 21:24:09 UTC
Updated at2022-03-17 21:24:09 UTC
NP-MRD IDNP0050154
Secondary Accession NumbersNone
Natural Product Identification
Common NameSinensal-alpha
Description (2R)-7-hydroxy-2-(4-methoxyphenyl)-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one; (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050154 (Sinensal-alpha)


  Mrv1652301212022293D          

 43 46  0  0  0  0            999 V2000
    9.0791    0.9674   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -0.1088    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    1.7401   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    0.2594    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    2.1195   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -3.1444    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -2.9604    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    1.0134   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    1.0518    2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.6258    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -3.7516    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754    1.3645   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    0.4697    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.2397    0.6523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3131   -1.7507    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -1.5446    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177    0.3539    0.7809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1729   -0.9868    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    1.3814   -0.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9361    0.7893   -1.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1752   -0.4648   -1.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2121   -0.0994   -0.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8325    0.2243    3.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -5.1340    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    1.1463    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    2.5866   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383    0.4564   -2.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.8535   -2.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    1.7387   -0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.1364    0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -0.8412   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -0.0412    1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.2235   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -1.2729    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.3732    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9020   -0.3095   -0.3540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1748    0.8979   -0.2055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2842    0.9150    0.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9336   -1.3302   -1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -1.0509   -0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    2.0344    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    2.0899   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -1.4186    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  0  0  0
 20 21  1  0  0  0  0
 20 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 31  1  1  0  0  0
 22 32  1  0  0  0  0
 33 36  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  0  0  0  0
 35 37  1  0  0  0  0
 35 40  1  0  0  0  0
 36 38  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  1  0  0  0
 38 42  1  6  0  0  0
M  END
Download

3D MOL for NP0050154 (Sinensal-alpha)

Download
3D SDF for NP0050154 (Sinensal-alpha)

  Mrv1652301212022293D          

 43 46  0  0  0  0            999 V2000
    9.0791    0.9674   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -0.1088    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    1.7401   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    0.2594    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    2.1195   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -3.1444    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -2.9604    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    1.0134   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    1.0518    2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.6258    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -3.7516    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754    1.3645   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    0.4697    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.2397    0.6523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3131   -1.7507    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -1.5446    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177    0.3539    0.7809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1729   -0.9868    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    1.3814   -0.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9361    0.7893   -1.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1752   -0.4648   -1.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2121   -0.0994   -0.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8325    0.2243    3.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -5.1340    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    1.1463    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    2.5866   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383    0.4564   -2.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.8535   -2.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    1.7387   -0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.1364    0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -0.8412   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -0.0412    1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.2235   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -1.2729    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.3732    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9020   -0.3095   -0.3540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1748    0.8979   -0.2055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2842    0.9150    0.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9336   -1.3302   -1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -1.0509   -0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    2.0344    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    2.0899   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -1.4186    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  0  0  0
 20 21  1  0  0  0  0
 20 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 31  1  1  0  0  0
 22 32  1  0  0  0  0
 33 36  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  0  0  0  0
 35 37  1  0  0  0  0
 35 40  1  0  0  0  0
 36 38  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  1  0  0  0
 38 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0050154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC=C(C=C1)[C@H]1CC(=O)C2=C(O1)C=C(O)C=C2O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10.C6H12O5/c1-29-12-4-2-10(3-5-12)14-8-13(25)18-15(30-14)6-11(24)7-16(18)31-22-21(28)20(27)19(26)17(9-23)32-22;7-1-4-6(10)5(9)3(8)2-11-4/h2-7,14,17,19-24,26-28H,8-9H2,1H3;3-10H,1-2H2/t14-,17+,19-,20+,21-,22-;3-,4+,5+,6+/m10/s1

> <INCHI_KEY>
HTUYMKDNLBAKCJ-RWWNSMJISA-N

> <FORMULA>
C28H36O15

> <MOLECULAR_WEIGHT>
612.581

> <EXACT_MASS>
612.205420459

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
44.58969754878035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-7-hydroxy-2-(4-methoxyphenyl)-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one; (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.06293401300000039

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.198588469418375

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.811901662598701

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463048313

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
107.9165

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-7-hydroxy-2-(4-methoxyphenyl)-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one; 1,5-anhydroglucitol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050154 (Sinensal-alpha)
Download
PDB for NP0050154 (Sinensal-alpha)
HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0       9.079   0.967  -0.394  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.178  -0.109   0.680  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.306   1.740  -0.503  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.475   0.259   0.318  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.603   2.119  -0.872  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.206  -3.144   0.315  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.104  -2.960   0.049  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.675   1.013  -0.109  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.831   1.052   2.048  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.091   0.626   0.274  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.011  -3.752   0.152  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.675   1.365  -0.451  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.359   0.470   0.376  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.735   0.240   0.652  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.313  -1.751   0.376  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.094  -1.545   0.098  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.318   0.354   0.781  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.173  -0.987   0.268  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.457   1.381  -0.322  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.936   0.789  -1.603  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.175  -0.465  -1.258  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.212  -0.099  -0.113  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.832   0.224   3.149  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.076  -5.134   0.098  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.555   1.146   0.848  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.861   2.587  -0.033  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.938   0.456  -2.510  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.477  -0.854  -2.400  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.980   1.739  -0.819  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.517  -1.136   0.537  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.157  -0.841  -0.008  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.036  -0.041   1.043  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.405  -0.224  -0.379  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.732  -1.273   0.980  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.748  -0.373   0.361  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.902  -0.310  -0.354  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.175   0.898  -0.206  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.284   0.915   0.240  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.934  -1.330  -1.031  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.555  -1.051  -0.557  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.781   2.034   0.268  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.918   2.090  -0.120  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.433  -1.419   0.289  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   11   15                                                       
CONECT    7   11   16                                                       
CONECT    8   13   14                                                       
CONECT    9   17   23                                                       
CONECT   10    2    3   14                                                  
CONECT   11    6    7   24                                                  
CONECT   12    4    5   29                                                  
CONECT   13    8   18   25                                                  
CONECT   14    8   10   30                                                  
CONECT   15    6   18   30                                                  
CONECT   16    7   18   31                                                  
CONECT   17    9   19   32                                                  
CONECT   18   13   15   16                                                  
CONECT   19   17   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   31   32                                                  
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29    1   12                                                       
CONECT   30   14   15                                                       
CONECT   31   16   22                                                       
CONECT   32   17   22                                                       
CONECT   33   36   39                                                       
CONECT   34   35   43                                                       
CONECT   35   34   37   40                                                  
CONECT   36   33   38   43                                                  
CONECT   37   35   38   41                                                  
CONECT   38   36   37   42                                                  
CONECT   39   33                                                            
CONECT   40   35                                                            
CONECT   41   37                                                            
CONECT   42   38                                                            
CONECT   43   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

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3D PDB for NP0050154 (Sinensal-alpha)
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SMILES for NP0050154 (Sinensal-alpha)
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC=C(C=C1)[C@H]1CC(=O)C2=C(O1)C=C(O)C=C2O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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INCHI for NP0050154 (Sinensal-alpha)
InChI=1S/C22H24O10.C6H12O5/c1-29-12-4-2-10(3-5-12)14-8-13(25)18-15(30-14)6-11(24)7-16(18)31-22-21(28)20(27)19(26)17(9-23)32-22;7-1-4-6(10)5(9)3(8)2-11-4/h2-7,14,17,19-24,26-28H,8-9H2,1H3;3-10H,1-2H2/t14-,17+,19-,20+,21-,22-;3-,4+,5+,6+/m10/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC28H36O15
Average Mass612.5810 Da
Monoisotopic Mass612.20542 Da
IUPAC Name(2R)-7-hydroxy-2-(4-methoxyphenyl)-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one; (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2R)-7-hydroxy-2-(4-methoxyphenyl)-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one; 1,5-anhydroglucitol
CAS Registry NumberNot Available
SMILES
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC=C(C=C1)[C@H]1CC(=O)C2=C(O1)C=C(O)C=C2O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C22H24O10.C6H12O5/c1-29-12-4-2-10(3-5-12)14-8-13(25)18-15(30-14)6-11(24)7-16(18)31-22-21(28)20(27)19(26)17(9-23)32-22;7-1-4-6(10)5(9)3(8)2-11-4/h2-7,14,17,19-24,26-28H,8-9H2,1H3;3-10H,1-2H2/t14-,17+,19-,20+,21-,22-;3-,4+,5+,6+/m10/s1
InChI KeyHTUYMKDNLBAKCJ-RWWNSMJISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
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
logP0.4ALOGPS
logP0.063ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.81ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity107.92 m³·mol⁻¹ChemAxon
Polarizability44.59 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
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