NP-MRD: Showing NP-Card for (-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan (NP0332320)

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Record Information

Version

2.0

Created at

2024-01-04 04:44:42 UTC

Updated at

2024-09-03 04:18:48 UTC

NP-MRD ID

NP0332320

Natural Product DOI

https://doi.org/10.57994/1522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan

Description

(-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-Neolignan belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. (-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan was first documented in 2024 (PMID: 38395785). Based on a literature review very few articles have been published on (-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-Neolignan.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042404442D          

 35 38  0  0  1  0            999 V2000
    1.1569   -1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -0.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6192    0.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4758   -0.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545    0.9195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5559    0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    0.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    1.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    1.1627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6043    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -0.5629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4444   -1.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433   -2.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -2.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    3.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    3.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 10  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 14  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 25 35  1  0  0  0  0
M  END


  Mrv2104 01042404442D          

 35 38  0  0  1  0            999 V2000
    1.1569   -1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -0.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6192    0.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4758   -0.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545    0.9195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5559    0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    0.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    1.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    1.1627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6043    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -0.5629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4444   -1.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433   -2.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -2.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    3.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    3.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 10  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 14  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC2=C1OCO2)[C@@H]1[C@@H](C)[C@]2(OC)[C@H](OC(C)=O)[C@]1(C[C@](O)(CC(=O)CO)C2=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O11/c1-12-18(14-6-16(30-3)19-17(7-14)33-11-34-19)23(31-4)10-22(29,8-15(27)9-25)20(28)24(12,32-5)21(23)35-13(2)26/h6-7,12,18,21,25,29H,8-11H2,1-5H3/t12-,18+,21-,22-,23-,24-/m1/s1

> <INCHI_KEY>
PAFUZLQMXIMIQY-UCQCCAHHSA-N

> <FORMULA>
C24H30O11

> <MOLECULAR_WEIGHT>
494.493

> <EXACT_MASS>
494.178811786

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.33644868078754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,5R,6S,7R,8R)-3-hydroxy-3-(3-hydroxy-2-oxopropyl)-1,5-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-2-oxobicyclo[3.2.1]octan-8-yl acetate

> <JCHEM_LOGP>
0.28900701266666595

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.90055026399931

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.634053186445922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2934727072936902

> <JCHEM_POLAR_SURFACE_AREA>
147.04999999999998

> <JCHEM_REFRACTIVITY>
117.2307

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5R,6S,7R,8R)-3-hydroxy-3-(3-hydroxy-2-oxopropyl)-1,5-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-2-oxobicyclo[3.2.1]octan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-24         0                                  
HETATM    1  C   UNK     0       2.160  -2.566   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.540  -1.567   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.083  -0.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.756   0.384   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.355  -0.681   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.130  -2.229   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.858  -4.009   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.384  -2.331   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.942   1.716   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.504   0.283   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.956   1.061   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.092   2.962   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.618   3.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.470   2.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.728   3.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.212  -1.280   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.734  -1.051   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.296  -2.648   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.406  -2.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.273  -3.607   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.882  -3.996   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.401  -5.517   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.866  -5.229   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.606   6.017   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.577   7.288   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16   24                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   12   14                                             
CONECT   10    9   11   17                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15   24                                                  
CONECT   15   14                                                            
CONECT   16    3   17                                                       
CONECT   17   16   10   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24    3   14   25                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   27   30   32                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₁₁

Average Mass

494.4930 Da

Monoisotopic Mass

494.17881 Da

IUPAC Name

(1S,3S,5R,6S,7R,8R)-3-hydroxy-3-(3-hydroxy-2-oxopropyl)-1,5-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-2-oxobicyclo[3.2.1]octan-8-yl acetate

Traditional Name

(1S,3S,5R,6S,7R,8R)-3-hydroxy-3-(3-hydroxy-2-oxopropyl)-1,5-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-2-oxobicyclo[3.2.1]octan-8-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC2=C1OCO2)[C@@H]1[C@@H](C)[C@]2(OC)[C@H](OC(C)=O)[C@]1(C[C@](O)(CC(=O)CO)C2=O)OC

InChI Identifier

InChI=1S/C24H30O11/c1-12-18(14-6-16(30-3)19-17(7-14)33-11-34-19)23(31-4)10-22(29,8-15(27)9-25)20(28)24(12,32-5)21(23)35-13(2)26/h6-7,12,18,21,25,29H,8-11H2,1-5H3/t12-,18+,21-,22-,23-,24-/m1/s1

InChI Key

PAFUZLQMXIMIQY-UCQCCAHHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
aciphylla		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Monosaccharide
Beta-hydroxy ketone
Acyloin
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Meta-dioxole
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.29	ChemAxon
pKa (Strongest Acidic)	12.63	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.23 m³·mol⁻¹	ChemAxon
Polarizability	49.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan (NP0332320)

MOL for NP0332320 ((-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan)

3D MOL for NP0332320 ((-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan)

3D SDF for NP0332320 ((-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan)

3D-SDF for NP0332320 ((-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan)

PDB for NP0332320 ((-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan)

3D PDB for NP0332320 ((-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan)

SMILES for NP0332320 ((-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan)

INCHI for NP0332320 ((-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan)

Structure for NP0332320 ((-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan)

3D Structure for NP0332320 ((-)-(7S,8R,1’S,3’R,4’R,5’S)-4’-acetoxy-1’,9’-dihydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4,’5’,6’-hexahydro-6’,8’-dioxo-7.3’,8.5’-neolignan)