Np mrd loader

Showing NP-Card for Punicacortein A (NP0049335)

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Record Information
Version2.0
Created at2022-03-17 21:10:50 UTC
Updated at2022-03-17 21:10:50 UTC
NP-MRD IDNP0049335
Secondary Accession NumbersNone
Natural Product Identification
Common NamePunicacortein A
Description Punicacortein A is found in Lagerstroemia speciosa.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049335 (Punicacortein A)


  Mrv1652305221920372D          

 50 54  0  0  1  0            999 V2000
   -1.0377   -3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -3.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -1.0667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6606    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -1.1300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3633    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2345    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -0.4492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1456    0.2044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9282   -1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -0.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -4.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -2.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378   -0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -4.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    1.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    3.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    3.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -0.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -1.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -0.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -0.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   -1.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9051   -0.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    0.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
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 32 15  1  0  0  0  0
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 36 19  1  0  0  0  0
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 40 25  2  0  0  0  0
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 10 43  1  1  0  0  0
 43 25  1  0  0  0  0
 44 23  1  0  0  0  0
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 45 24  1  0  0  0  0
 45 27  1  0  0  0  0
 10 46  1  1  0  0  0
 17 47  1  1  0  0  0
 21 48  1  6  0  0  0
 23 49  1  6  0  0  0
 24 50  1  1  0  0  0
M  END
Download

3D MOL for NP0049335 (Punicacortein A)

Download
3D SDF for NP0049335 (Punicacortein A)

  Mrv1652305221920372D          

 50 54  0  0  1  0            999 V2000
   -1.0377   -3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -3.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -1.0667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6606    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -1.1300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3633    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2345    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -0.4492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1456    0.2044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9282   -1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -0.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -4.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -2.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378   -0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -4.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    1.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    3.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    3.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7211   -1.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1056   -1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -0.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -0.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   -1.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    1.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    0.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
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 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
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 17 10  1  0  0  0  0
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 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
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 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 17 34  1  6  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
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 39 22  1  0  0  0  0
 40 25  2  0  0  0  0
 41 26  2  0  0  0  0
 42 27  2  0  0  0  0
 10 43  1  1  0  0  0
 43 25  1  0  0  0  0
 44 23  1  0  0  0  0
 44 26  1  0  0  0  0
 45 24  1  0  0  0  0
 45 27  1  0  0  0  0
 10 46  1  1  0  0  0
 17 47  1  1  0  0  0
 21 48  1  6  0  0  0
 23 49  1  6  0  0  0
 24 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0049335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](CO)(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(O)[C@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)O[C@@]1([H])[C@@]([H])(O)C3=C(O)C(O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1

> <INCHI_KEY>
TXPZOUVETLGUPE-MEZSAOBOSA-N

> <FORMULA>
C27H22O18

> <MOLECULAR_WEIGHT>
634.4528

> <EXACT_MASS>
634.0806139

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
56.06538721702675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-1-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.10876671966666678

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.896596884582953

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.37302559297596

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3562552153385115

> <JCHEM_POLAR_SURFACE_AREA>
321.66

> <JCHEM_REFRACTIVITY>
143.0007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049335 (Punicacortein A)
Download
PDB for NP0049335 (Punicacortein A)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.937  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.138  -4.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.231  -0.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.007  -0.602   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.603  -4.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.876   0.514   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.807  -7.074   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.008  -5.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.543   0.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.673  -1.991   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.833   2.054   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.799   3.201   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.579   2.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.155   2.848   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.343  -6.956   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.499   2.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.208  -2.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.145   2.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.595   4.727   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.951   4.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.935   1.908   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.171   5.314   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.078  -0.839   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.138   0.382   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.733  -3.144   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.006  -0.757   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.782   0.735   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.528  -0.484   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.142  -8.463   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.544  -5.449   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.897  -0.143   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.212  -8.227   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.811   2.935   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.874  -3.498   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.102   4.400   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.815   5.667   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.527   4.961   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.511   2.495   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.967   6.840   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.398  -1.755   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.946  -1.977   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.206   0.148   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.197  -3.262   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.556  -1.273   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.562  -0.205   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0       1.543  -0.720   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.744  -2.227   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.731   3.434   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.689  -1.504   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.624   0.659   0.000  0.00  0.00           H+0
CONECT    1    5    7                                                       
CONECT    2    5    8                                                       
CONECT    3    6    9                                                       
CONECT    4   10   28                                                       
CONECT    5    1    2   25                                                  
CONECT    6    3   11   26                                                  
CONECT    7    1   15   29                                                  
CONECT    8    2   15   30                                                  
CONECT    9    3   16   31                                                  
CONECT   10    4   17   43   46                                             
CONECT   11    6   12   18                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   20   21                                                  
CONECT   15    7    8   32                                                  
CONECT   16    9   18   33                                                  
CONECT   17   10   23   34   47                                             
CONECT   18   11   16   35                                                  
CONECT   19   12   22   36                                                  
CONECT   20   14   22   37                                                  
CONECT   21   14   24   38   48                                             
CONECT   22   19   20   39                                                  
CONECT   23   17   24   44   49                                             
CONECT   24   21   23   45   50                                             
CONECT   25    5   40   43                                                  
CONECT   26    6   41   44                                                  
CONECT   27   13   42   45                                                  
CONECT   28    4                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   10   25                                                       
CONECT   44   23   26                                                       
CONECT   45   24   27                                                       
CONECT   46   10                                                            
CONECT   47   17                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

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3D PDB for NP0049335 (Punicacortein A)
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SMILES for NP0049335 (Punicacortein A)
[H][C@](CO)(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(O)[C@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)O[C@@]1([H])[C@@]([H])(O)C3=C(O)C(O)=C2O
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INCHI for NP0049335 (Punicacortein A)
InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC27H22O18
Average Mass634.4528 Da
Monoisotopic Mass634.08061 Da
IUPAC Name(1R,2R)-1-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate
Traditional Name(1R,2R)-1-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate
CAS Registry Number103488-35-3
SMILES
[H][C@](CO)(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(O)[C@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)O[C@@]1([H])[C@@]([H])(O)C3=C(O)C(O)=C2O
InChI Identifier
InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1
InChI KeyTXPZOUVETLGUPE-MEZSAOBOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lagerstroemia speciosaLOTUS Database
Punica granatumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassHydrolyzable tannins  
Direct ParentHydrolyzable tannins  
Alternative Parents
Substituents
  • Hydrolyzable tannin
    • 

  • Galloyl ester
    • 

  • Gallic acid or derivatives
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • Isochromane
    • 

  • 2-benzopyran
    • 

  • Benzoate ester
    • 

  • Benzopyran
    • 

  • Pyrogallol derivative
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Benzenetriol
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.48ALOGPS
logP0.11ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)7.37ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area321.66 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity143 m³·mol⁻¹ChemAxon
Polarizability56.07 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018728  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPunicacortein A  
METLIN IDNot Available
PubChem Compound14035447  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available