NP-MRD: Showing NP-Card for (-)-Kadangustin I (NP0076738)

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Record Information

Version

2.0

Created at

2022-04-28 21:55:48 UTC

Updated at

2022-04-28 21:55:48 UTC

NP-MRD ID

NP0076738

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Kadangustin I

Description

5-[(1S,2R,3S)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-hydroxy-2-methylbutyl]-2,3-dimethoxyphenol belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. (-)-Kadangustin I is found in Kadsura angustifolia. Based on a literature review very few articles have been published on 5-[(1S,2R,3S)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-hydroxy-2-methylbutyl]-2,3-dimethoxyphenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223552D          

 27 29  0  0  1  0            999 V2000
    0.0000   -1.6500    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   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   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
    1.4289   -0.8250    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   -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
   -0.7145   -0.4125    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
   -2.2136   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  6  0  0  0
  4 18  1  6  0  0  0
  3 19  1  6  0  0  0
  1 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  1 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.4312    2.4085    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185    1.0959    0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    0.2684    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.6598    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -0.1755    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    0.2789    0.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8097    0.9585    1.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -0.8358    0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1191   -1.8860    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.3846    0.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4386   -1.6146    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    0.5781   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.9438   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    2.0262    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    2.3567    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.6307   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    0.5345   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.2105   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078    0.0138   -1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142    0.9932   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425    1.7788    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -1.4484   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -1.8669   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759   -3.1513   -1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -1.0129   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2292   -1.4549   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162   -1.3068   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    2.3489    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    2.9819    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536    2.9937    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    1.6651    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    1.0255   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    1.9178    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -1.3036   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -1.7616    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -2.9164    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -1.7735    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    0.0525    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -1.9971   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.4313    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -2.4617    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    1.4603   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    0.0721   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    2.6444    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    3.2053    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -0.6463   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1014    1.6720   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681    0.5437   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -2.1750   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -3.8561   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5408   -2.2218   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5978   -0.4069   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080   -1.2306   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 18  2  0
 18 17  1  0
 17 16  2  0
 16 21  1  0
 21 20  1  0
 20 19  1  0
 16 15  1  0
 15 14  2  0
 25  3  1  0
 14 13  1  0
 19 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
 22 49  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
  6 32  1  6
  7 33  1  0
  8 34  1  6
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 15 45  1  0
 14 44  1  0
M  END


  Mrv1652304282223552D          

 27 29  0  0  1  0            999 V2000
    0.0000   -1.6500    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   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   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
    1.4289   -0.8250    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   -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
   -0.7145   -0.4125    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
   -2.2136   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  6  0  0  0
  4 18  1  6  0  0  0
  3 19  1  6  0  0  0
  1 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  1 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(O)=C1OC)[C@@H](O)[C@H](C)[C@@H](C)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-12(7-14-5-6-17-18(8-14)27-11-26-17)13(2)20(23)15-9-16(22)21(25-4)19(10-15)24-3/h5-6,8-10,12-13,20,22-23H,7,11H2,1-4H3/t12-,13+,20-/m0/s1

> <INCHI_KEY>
ZNOVVYJXQWKCSW-RDXCRGQUSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46589813759732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S,2R,3S)-4-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2,3-dimethoxyphenol

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.8242523083333326

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.291282485228177

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.827936562734507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.175805509310086

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
100.80810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,2R,3S)-4-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2,3-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.132  -1.064   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.037  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.132  -3.556   0.000  0.00  0.00           O+0
CONECT    1    2   20   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14                                                            
CONECT   16    8                                                            
CONECT   17    5                                                            
CONECT   18    4                                                            
CONECT   19    3                                                            
CONECT   20    1   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23    1                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₆

Average Mass

374.4330 Da

Monoisotopic Mass

374.17294 Da

IUPAC Name

5-[(1S,2R,3S)-4-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2,3-dimethoxyphenol

Traditional Name

5-[(1S,2R,3S)-4-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2,3-dimethoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1OC)[C@@H](O)[C@H](C)[C@@H](C)CC1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C21H26O6/c1-12(7-14-5-6-17-18(8-14)27-11-26-17)13(2)20(23)15-9-16(22)21(25-4)19(10-15)24-3/h5-6,8-10,12-13,20,22-23H,7,11H2,1-4H3/t12-,13+,20-/m0/s1

InChI Key

ZNOVVYJXQWKCSW-RDXCRGQUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura angustifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
O-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenylpropane
Benzodioxole
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.13	ALOGPS
logP	3.82	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.83	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.81 m³·mol⁻¹	ChemAxon
Polarizability	39.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162854656

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Kadangustin I (NP0076738)

MOL for NP0076738 ((-)-Kadangustin I)

3D MOL for NP0076738 ((-)-Kadangustin I)

3D SDF for NP0076738 ((-)-Kadangustin I)

3D-SDF for NP0076738 ((-)-Kadangustin I)

PDB for NP0076738 ((-)-Kadangustin I)

3D PDB for NP0076738 ((-)-Kadangustin I)

SMILES for NP0076738 ((-)-Kadangustin I)

INCHI for NP0076738 ((-)-Kadangustin I)

Structure for NP0076738 ((-)-Kadangustin I)

3D Structure for NP0076738 ((-)-Kadangustin I)