NP-MRD: Showing NP-Card for (4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol (NP0300957)

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Record Information

Version

2.0

Created at

2022-09-10 13:38:43 UTC

Updated at

2022-09-10 13:38:43 UTC

NP-MRD ID

NP0300957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol

Description

(4R,12R,20S)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]Heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-6,14,22-triol belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. (4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol is found in Dracaena cinnabari. Based on a literature review very few articles have been published on (4R,12R,20S)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]Heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-6,14,22-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102215382D          

 57 63  0  0  1  0            999 V2000
    7.8955    4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    3.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4370    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090    3.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7595    0.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5767    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7046    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2112    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    0.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290   -0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692   -1.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679   -2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373   -3.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   -3.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4277   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1569   -0.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357   -2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5799   -4.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3840   -3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132   -1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1450   -0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -0.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534   -3.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    1.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4414    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    3.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    4.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    3.0633    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 41 48  1  0  0  0  0
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 49 50  1  0  0  0  0
  7 50  1  0  0  0  0
 50 51  1  6  0  0  0
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 54 55  1  0  0  0  0
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 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
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    0.9421   -5.0072   -2.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5164   -3.7402   -2.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6090   -2.8886    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -3.5779   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -3.7155   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -2.5735   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -1.7187    0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5137   -2.1375    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -2.1786    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008   -2.5546    2.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -2.9062    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -3.2928    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0468   -0.2281   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4893    3.3848   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    3.8456   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    5.2463   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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 25 75  1  0
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 26 78  1  0
 28 79  1  0
M  END


  Mrv1652309102215382D          

 57 63  0  0  1  0            999 V2000
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 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  7 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C=C1CC[C@@H](C1=CC=C(O)C=C1)C1=CC(CC[C@H](C3=CC=C(O)C=C3)C3=CC(CC[C@@H]2C2=CC=C(O)C=C2)=C(OC)C=C3O)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H48O9/c1-55-46-25-43(52)40-22-31(46)10-19-37(28-4-13-34(49)14-5-28)41-23-33(47(56-2)26-44(41)53)12-21-39(30-8-17-36(51)18-9-30)42-24-32(48(57-3)27-45(42)54)11-20-38(40)29-6-15-35(50)16-7-29/h4-9,13-18,22-27,37-39,49-54H,10-12,19-21H2,1-3H3/t37-,38-,39+/m1/s1

> <INCHI_KEY>
VLRAAOITKPZYPI-PHAUOLPESA-N

> <FORMULA>
C48H48O9

> <MOLECULAR_WEIGHT>
768.903

> <EXACT_MASS>
768.329833126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
84.42731280041201

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,12R,20R)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1^{5,9}.1^{13,17}]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol

> <JCHEM_LOGP>
10.910857551

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.676745335887778

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.2881751355147

> <JCHEM_PKA_STRONGEST_BASIC>
-4.529450311525653

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
222.02339999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,12R,20R)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1^{5,9}.1^{13,17}]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      14.738   7.495   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.681   5.956   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.320   5.236   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.016   6.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.654   5.335   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.350   6.154   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.597   3.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.902   2.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.263   3.697   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.933   2.865   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.878   1.649   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.351   0.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.877   0.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.457   1.821   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.982   2.032   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.928   0.817   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.453   1.028   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.348  -0.610   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.822  -0.821   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.294  -1.355   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.933  -2.075   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.876  -3.614   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.180  -4.433   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.123  -5.972   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.427  -6.791   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.541  -3.713   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.598  -2.174   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.960  -1.454   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.320  -4.644   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.795  -4.855   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.289  -4.532   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.709  -5.959   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.654  -7.174   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.075  -8.601   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.549  -8.812   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.969 -10.238   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.604  -7.596   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.183  -6.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.985  -3.713   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.042  -2.174   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.737  -1.355   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.376  -2.075   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.072  -1.257   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.711  -1.977   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.319  -3.614   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.623  -4.433   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.566  -5.972   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.623   0.507   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.203   1.934   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.236   3.076   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.291   4.291   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.765   4.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.820   5.296   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.400   6.723   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.454   7.938   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.925   6.934   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.871   5.718   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   50                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   12   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27                                                            
CONECT   29   22   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   31   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   39   47                                                  
CONECT   47   46                                                            
CONECT   48   41   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    7   51                                                  
CONECT   51   50   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   51                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₄₈O₉

Average Mass

768.9030 Da

Monoisotopic Mass

768.32983 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C=C1CC[C@@H](C1=CC=C(O)C=C1)C1=CC(CC[C@H](C3=CC=C(O)C=C3)C3=CC(CC[C@@H]2C2=CC=C(O)C=C2)=C(OC)C=C3O)=C(OC)C=C1O

InChI Identifier

InChI=1S/C48H48O9/c1-55-46-25-43(52)40-22-31(46)10-19-37(28-4-13-34(49)14-5-28)41-23-33(47(56-2)26-44(41)53)12-21-39(30-8-17-36(51)18-9-30)42-24-32(48(57-3)27-45(42)54)11-20-38(40)29-6-15-35(50)16-7-29/h4-9,13-18,22-27,37-39,49-54H,10-12,19-21H2,1-3H3/t37-,38-,39+/m1/s1

InChI Key

VLRAAOITKPZYPI-PHAUOLPESA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Dracaena cinnabari	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Polyol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

162974229

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol (NP0300957)

MOL for NP0300957 ((4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol)

3D MOL for NP0300957 ((4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol)

3D SDF for NP0300957 ((4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol)

3D-SDF for NP0300957 ((4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol)

PDB for NP0300957 ((4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol)

3D PDB for NP0300957 ((4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol)

SMILES for NP0300957 ((4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol)

INCHI for NP0300957 ((4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol)

Structure for NP0300957 ((4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol)

3D Structure for NP0300957 ((4s,12r,20r)-4,12,20-tris(4-hydroxyphenyl)-8,16,24-trimethoxytetracyclo[19.3.1.1⁵,⁹.1¹³,¹⁷]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-6,14,22-triol)