Np mrd loader

Showing NP-Card for Neoarctin B (NP0046370)

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Record Information
Version2.0
Created at2022-03-17 19:56:55 UTC
Updated at2022-03-17 19:56:55 UTC
NP-MRD IDNP0046370
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeoarctin B
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046370 (Neoarctin B)


  Mrv1533007131513342D          

 58 63  0  0  1  0            999 V2000
   10.3073    7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    4.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1427    6.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9057    4.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5929    4.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3073    4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    6.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639    4.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1652    7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119    3.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6173    8.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    5.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4508    5.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    2.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5734    7.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1757    6.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978    8.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4508    6.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    2.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7888    7.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639    3.4723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1652    8.0098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3073    5.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    5.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    2.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8327    8.4947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5929    5.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    5.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572    1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    6.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3472    6.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319    5.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5777    9.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3034    5.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0627    9.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5929    6.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    4.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    0.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5296    6.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7342    5.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    2.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7527    9.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9003    7.6353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131    2.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4160    9.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 23  7  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  2  0  0  0  0
 24  8  1  0  0  0  0
 24 12  1  0  0  0  0
 24 16  2  0  0  0  0
 25 13  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 11  1  1  0  0  0
 27 21  1  0  0  0  0
 28 12  1  1  0  0  0
 28 22  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 30 29  1  0  0  0  0
 31 13  1  6  0  0  0
 31 27  1  0  0  0  0
 32 14  1  6  0  0  0
 32 28  1  0  0  0  0
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 33 29  2  0  0  0  0
 34 16  1  0  0  0  0
 34 30  2  0  0  0  0
 35 17  1  0  0  0  0
 36 18  2  0  0  0  0
 37 19  1  0  0  0  0
 38 20  2  0  0  0  0
 39 35  2  0  0  0  0
 39 36  1  0  0  0  0
 40 37  2  0  0  0  0
 40 38  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 39  1  0  0  0  0
 44 40  1  0  0  0  0
 45 41  2  0  0  0  0
 46 42  2  0  0  0  0
 47  1  1  0  0  0  0
 47 33  1  0  0  0  0
 48  2  1  0  0  0  0
 48 34  1  0  0  0  0
 49  3  1  0  0  0  0
 49 35  1  0  0  0  0
 50  4  1  0  0  0  0
 50 36  1  0  0  0  0
 51  5  1  0  0  0  0
 51 37  1  0  0  0  0
 52  6  1  0  0  0  0
 52 38  1  0  0  0  0
 53 21  1  0  0  0  0
 53 41  1  0  0  0  0
 54 22  1  0  0  0  0
 54 42  1  0  0  0  0
 27 55  1  6  0  0  0
 28 56  1  6  0  0  0
 31 57  1  1  0  0  0
 32 58  1  1  0  0  0
M  END
Download

3D MOL for NP0046370 (Neoarctin B)

Download
3D SDF for NP0046370 (Neoarctin B)

  Mrv1533007131513342D          

 58 63  0  0  1  0            999 V2000
   10.3073    7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    4.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1427    6.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9057    4.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5929    4.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3073    4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    6.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639    4.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1652    7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119    3.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6173    8.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    5.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4508    5.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    2.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5734    7.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1757    6.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978    8.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4508    6.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    2.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7888    7.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639    3.4723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1652    8.0098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3073    5.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    5.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    2.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8327    8.4947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5929    5.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    5.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572    1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    6.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3472    6.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319    5.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5777    9.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3034    5.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0627    9.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5929    6.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    4.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    0.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5296    6.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7342    5.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    2.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7527    9.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9003    7.6353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131    2.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4160    9.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 23  7  1  0  0  0  0
 23 11  1  0  0  0  0
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 27 21  1  0  0  0  0
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 28 22  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
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 37 19  1  0  0  0  0
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 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
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 45 41  2  0  0  0  0
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 47  1  1  0  0  0  0
 47 33  1  0  0  0  0
 48  2  1  0  0  0  0
 48 34  1  0  0  0  0
 49  3  1  0  0  0  0
 49 35  1  0  0  0  0
 50  4  1  0  0  0  0
 50 36  1  0  0  0  0
 51  5  1  0  0  0  0
 51 37  1  0  0  0  0
 52  6  1  0  0  0  0
 52 38  1  0  0  0  0
 53 21  1  0  0  0  0
 53 41  1  0  0  0  0
 54 22  1  0  0  0  0
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 27 55  1  6  0  0  0
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 31 57  1  1  0  0  0
 32 58  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0046370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC2=CC(OC)=C(C=C2)C2=C(OC)C=C(C[C@@]3([H])COC(=O)[C@]3([H])CC3=CC(OC)=C(O)C(OC)=C3)C=C2)COC(=O)[C@]1([H])CC1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1

> <INCHI_KEY>
TYEFCPJCPSRVMT-DSOCELCXSA-N

> <FORMULA>
C42H46O12

> <MOLECULAR_WEIGHT>
742.818

> <EXACT_MASS>
742.298926921

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
78.08770902781995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-{[4-(4-{[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-2-methoxyphenyl)-3-methoxyphenyl]methyl}oxolan-2-one

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
6.549332679999999

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.640816033637002

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.038756042309055

> <JCHEM_PKA_STRONGEST_BASIC>
-4.107332580437092

> <JCHEM_POLAR_SURFACE_AREA>
148.44

> <JCHEM_REFRACTIVITY>
199.31160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-{[4-(4-{[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-2-methoxyphenyl)-3-methoxyphenyl]methyl}oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046370 (Neoarctin B)
Download
PDB for NP0046370 (Neoarctin B)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      19.240  13.412   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.574   8.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.736  -0.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.166   3.913   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.000  12.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.957   8.801   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.907   8.022   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.908  13.412   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.240   8.792   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.574  12.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.239   8.022   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.575  13.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.529   6.052   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.286  15.381   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.573  10.332   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.241  11.102   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.705   3.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.920   5.498   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.070  13.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.461  12.844   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.485   5.576   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.329  15.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.573   8.792   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.241  12.642   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.384   5.022   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.606  13.875   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.239   6.482   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.575  14.952   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.240  10.332   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.574  11.102   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.993   5.576   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.821  15.857   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.907  11.102   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.908  10.332   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.560   2.485   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.775   4.467   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.391  11.892   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.782  11.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.095   2.961   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.246  10.862   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.469   4.112   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.345  17.321   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.951   1.931   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      28.566   9.356   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.564   2.866   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      26.250  18.567   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.907  12.642   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.908   8.792   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.880   0.979   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.311   4.943   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      30.855  11.416   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      25.637  10.307   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.009   4.112   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      23.805  17.321   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      13.867   7.181   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      25.947  14.253   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.905   4.488   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      26.910  16.946   0.000  0.00  0.00           H+0
CONECT    1   47                                                            
CONECT    2   48                                                            
CONECT    3   49                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7    9   23                                                       
CONECT    8   10   24                                                       
CONECT    9    7   29                                                       
CONECT   10    8   30                                                       
CONECT   11   23   27                                                       
CONECT   12   24   28                                                       
CONECT   13   25   31                                                       
CONECT   14   26   32                                                       
CONECT   15   23   33                                                       
CONECT   16   24   34                                                       
CONECT   17   25   35                                                       
CONECT   18   25   36                                                       
CONECT   19   26   37                                                       
CONECT   20   26   38                                                       
CONECT   21   27   53                                                       
CONECT   22   28   54                                                       
CONECT   23    7   11   15                                                  
CONECT   24    8   12   16                                                  
CONECT   25   13   17   18                                                  
CONECT   26   14   19   20                                                  
CONECT   27   11   21   31   55                                             
CONECT   28   12   22   32   56                                             
CONECT   29    9   30   33                                                  
CONECT   30   10   29   34                                                  
CONECT   31   13   27   41   57                                             
CONECT   32   14   28   42   58                                             
CONECT   33   15   29   47                                                  
CONECT   34   16   30   48                                                  
CONECT   35   17   39   49                                                  
CONECT   36   18   39   50                                                  
CONECT   37   19   40   51                                                  
CONECT   38   20   40   52                                                  
CONECT   39   35   36   43                                                  
CONECT   40   37   38   44                                                  
CONECT   41   31   45   53                                                  
CONECT   42   32   46   54                                                  
CONECT   43   39                                                            
CONECT   44   40                                                            
CONECT   45   41                                                            
CONECT   46   42                                                            
CONECT   47    1   33                                                       
CONECT   48    2   34                                                       
CONECT   49    3   35                                                       
CONECT   50    4   36                                                       
CONECT   51    5   37                                                       
CONECT   52    6   38                                                       
CONECT   53   21   41                                                       
CONECT   54   22   42                                                       
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

Download
3D PDB for NP0046370 (Neoarctin B)
Download
SMILES for NP0046370 (Neoarctin B)
[H][C@]1(CC2=CC(OC)=C(C=C2)C2=C(OC)C=C(C[C@@]3([H])COC(=O)[C@]3([H])CC3=CC(OC)=C(O)C(OC)=C3)C=C2)COC(=O)[C@]1([H])CC1=CC(OC)=C(O)C(OC)=C1
Download
INCHI for NP0046370 (Neoarctin B)
InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1
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View in JSmol
Synonyms
ValueSource
Neoarctin bMeSH
Chemical FormulaC42H46O12
Average Mass742.8180 Da
Monoisotopic Mass742.29893 Da
IUPAC Name(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-{[4-(4-{[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-2-methoxyphenyl)-3-methoxyphenyl]methyl}oxolan-2-one
Traditional Name(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-{[4-(4-{[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-2-methoxyphenyl)-3-methoxyphenyl]methyl}oxolan-2-one
CAS Registry NumberNot Available
SMILES
[H][C@]1(CC2=CC(OC)=C(C=C2)C2=C(OC)C=C(C[C@@]3([H])COC(=O)[C@]3([H])CC3=CC(OC)=C(O)C(OC)=C3)C=C2)COC(=O)[C@]1([H])CC1=CC(OC)=C(O)C(OC)=C1
InChI Identifier
InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1
InChI KeyTYEFCPJCPSRVMT-DSOCELCXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arctium lappaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.
KingdomOrganic compounds  
Super ClassLignans, neolignans and related compounds  
ClassFuranoid lignans  
Sub ClassTetrahydrofuran lignans  
Direct ParentDibenzylbutyrolactone lignans  
Alternative Parents
Substituents
  • Dibenzylbutyrolactone
    • 

  • Lignan lactone
    • 

  • Biphenyl
    • 

  • Methoxyphenol
    • 

  • Dimethoxybenzene
    • 

  • M-dimethoxybenzene
    • 

  • Methoxybenzene
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Gamma butyrolactone
    • 

  • Benzenoid
    • 

  • Tetrahydrofuran
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP5.94ALOGPS
logP6.55ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)9.04ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area148.44 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity199.31 m³·mol⁻¹ChemAxon
Polarizability78.09 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004120  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3083466  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available