Np mrd loader

Showing NP-Card for Kuwanon Z (NP0055448)

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Record Information
Version2.0
Created at2022-04-28 01:29:53 UTC
Updated at2022-04-28 01:29:53 UTC
NP-MRD IDNP0055448
Secondary Accession NumbersNone
Natural Product Identification
Common NameKuwanon Z
Description(1R,2S,4R,12S,14S)-4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.6.1.1¹⁶,²⁰.0²,⁴.0²,¹².0⁶,¹¹]Docosa-6,8,10,16(22),17,19-hexaen-13-one belongs to the class of organic compounds known as 3-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 3-position. Kuwanon Z is found in Morus alba . Based on a literature review very few articles have been published on (1R,2S,4R,12S,14S)-4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.6.1.1¹⁶,²⁰.0²,⁴.0²,¹².0⁶,¹¹]Docosa-6,8,10,16(22),17,19-hexaen-13-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0055448 (Kuwanon Z)


  Mrv1652304282203292D          

 44 51  0  0  1  0            999 V2000
    7.1000    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8183   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412   -0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    1.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    1.0877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8651    0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    1.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    0.1481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0658   -0.5825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0015   -0.3956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8578    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6452   -1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    1.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -3.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -3.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -2.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -4.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
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 15 35  1  1  0  0  0
 35 36  2  0  0  0  0
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 39 40  2  0  0  0  0
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 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
  8 43  1  6  0  0  0
  2 44  1  0  0  0  0
M  END
Download

3D MOL for NP0055448 (Kuwanon Z)

Download
3D SDF for NP0055448 (Kuwanon Z)

  Mrv1652304282203292D          

 44 51  0  0  1  0            999 V2000
    7.1000    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8183   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412   -0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    1.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    1.0877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8651    0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    1.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    0.1481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0658   -0.5825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0015   -0.3956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8578    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6452   -1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    1.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -3.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -3.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -2.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -4.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 19 33  1  0  0  0  0
 15 34  1  0  0  0  0
 12 34  1  6  0  0  0
 15 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
  8 43  1  6  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0055448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12C[C@H](C3=CC(O)=CC(O1)=C3)[C@@]13O[C@@]1(OC1=C([C@@H]3C2=O)C(O)=CC(\C=C\C2=C(O)C=C(O)C=C2)=C1)C1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O10/c1-32-15-24(18-10-21(37)12-22(11-18)42-32)33-30(31(32)41)29-27(40)8-16(2-3-17-4-5-19(35)13-25(17)38)9-28(29)43-34(33,44-33)23-7-6-20(36)14-26(23)39/h2-14,24,30,35-40H,15H2,1H3/b3-2+/t24-,30-,32+,33+,34+/m1/s1

> <INCHI_KEY>
JEBILVKPPLXTLY-KDPYVGISSA-N

> <FORMULA>
C34H26O10

> <MOLECULAR_WEIGHT>
594.572

> <EXACT_MASS>
594.152597037

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
61.39568137543697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,12S,14S)-4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.6.1.1^{16,20}.0^{2,4}.0^{2,12}.0^{6,11}]docosa-6(11),7,9,16(22),17,19-hexaen-13-one

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
6.224837343999999

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.459145290581548

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.104142270015664

> <JCHEM_PKA_STRONGEST_BASIC>
-4.479271093196759

> <JCHEM_POLAR_SURFACE_AREA>
169.44

> <JCHEM_REFRACTIVITY>
157.37040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,12S,14S)-4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.6.1.1^{16,20}.0^{2,4}.0^{2,12}.0^{6,11}]docosa-6(11),7,9,16(22),17,19-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0055448 (Kuwanon Z)
Download
PDB for NP0055448 (Kuwanon Z)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      13.253   1.856   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.820   0.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.727  -0.823   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.090  -0.637   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.395   0.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.686   2.152   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.196   2.744   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.747   2.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.215   1.748   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.222   2.925   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.676   0.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.589  -1.087   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.738   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.068   0.602   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.503  -2.279   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.938  -2.178   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.279  -0.778   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.150   0.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.486   1.881   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.951   2.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.080   0.731   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.743  -0.658   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.544   0.851   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.327  -0.418   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.863  -0.298   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.734  -1.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.269  -1.448   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.933  -0.059   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.062   1.211   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.526   1.091   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.469   0.061   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.070  -2.958   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.358   3.151   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.957  -2.654   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.260  -3.800   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.455  -4.771   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.212  -6.292   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.773  -6.841   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.578  -5.870   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.821  -4.350   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.626  -3.379   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.530  -8.362   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.262   3.492   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.333   0.085   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14   43                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   15   34                                             
CONECT   13   12    4   14                                                  
CONECT   14   13    8                                                       
CONECT   15   12   16   34   35                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   11   19                                                  
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   26                                                            
CONECT   33   19                                                            
CONECT   34   15   12                                                       
CONECT   35   15   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   38                                                            
CONECT   43    8                                                            
CONECT   44    2                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

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3D PDB for NP0055448 (Kuwanon Z)
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SMILES for NP0055448 (Kuwanon Z)
C[C@@]12C[C@H](C3=CC(O)=CC(O1)=C3)[C@@]13O[C@@]1(OC1=C([C@@H]3C2=O)C(O)=CC(\C=C\C2=C(O)C=C(O)C=C2)=C1)C1=CC=C(O)C=C1O
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INCHI for NP0055448 (Kuwanon Z)
InChI=1S/C34H26O10/c1-32-15-24(18-10-21(37)12-22(11-18)42-32)33-30(31(32)41)29-27(40)8-16(2-3-17-4-5-19(35)13-25(17)38)9-28(29)43-34(33,44-33)23-7-6-20(36)14-26(23)39/h2-14,24,30,35-40H,15H2,1H3/b3-2+/t24-,30-,32+,33+,34+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC34H26O10
Average Mass594.5720 Da
Monoisotopic Mass594.15260 Da
IUPAC Name(1R,2S,4R,12S,14S)-4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.6.1.1^{16,20}.0^{2,4}.0^{2,12}.0^{6,11}]docosa-6(11),7,9,16(22),17,19-hexaen-13-one
Traditional Name(1R,2S,4R,12S,14S)-4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.6.1.1^{16,20}.0^{2,4}.0^{2,12}.0^{6,11}]docosa-6(11),7,9,16(22),17,19-hexaen-13-one
CAS Registry NumberNot Available
SMILES
C[C@@]12C[C@H](C3=CC(O)=CC(O1)=C3)[C@@]13O[C@@]1(OC1=C([C@@H]3C2=O)C(O)=CC(\C=C\C2=C(O)C=C(O)C=C2)=C1)C1=CC=C(O)C=C1O
InChI Identifier
InChI=1S/C34H26O10/c1-32-15-24(18-10-21(37)12-22(11-18)42-32)33-30(31(32)41)29-27(40)8-16(2-3-17-4-5-19(35)13-25(17)38)9-28(29)43-34(33,44-33)23-7-6-20(36)14-26(23)39/h2-14,24,30,35-40H,15H2,1H3/b3-2+/t24-,30-,32+,33+,34+/m1/s1
InChI KeyJEBILVKPPLXTLY-KDPYVGISSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Morus albaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavans  
Direct Parent3-prenylated flavans  
Alternative Parents
Substituents
  • 3-prenylated flavan
    • 

  • Hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • Stilbene
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Chromane
    • 

  • Styrene
    • 

  • Resorcinol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP4.52ALOGPS
logP6.22ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)6.1ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area169.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity157.37 m³·mol⁻¹ChemAxon
Polarizability61.4 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 Compound154496858  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available