NP-MRD: Showing NP-Card for (1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol (NP0202794)

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Record Information

Version

2.0

Created at

2022-09-04 22:05:11 UTC

Updated at

2022-09-04 22:05:11 UTC

NP-MRD ID

NP0202794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol

Description

(1S,2R,4S,10R,11R,18R)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]Icosa-5(19),6,8(20),12(17),13,15-hexaene-6,14,16-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol is found in Paeonia lactiflora and Paeonia suffruticosa. Based on a literature review very few articles have been published on (1S,2R,4S,10R,11R,18R)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]Icosa-5(19),6,8(20),12(17),13,15-hexaene-6,14,16-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200052D          

 56 65  0  0  1  0            999 V2000
    5.3890   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843   -1.9208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1498   -2.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393   -2.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -4.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247   -4.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -4.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -3.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -3.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8903   -3.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -1.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0623    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423    1.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2913   -5.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -6.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6466   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0290   -4.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110   -2.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1335   -2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8885   -4.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7316   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130   -1.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7634    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1889    1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 29 38  1  0  0  0  0
  8 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 55 56  2  0  0  0  0
 50 56  1  0  0  0  0
M  END

     RDKit          3D

 96105  0  0  0  0  0  0  0  0999 V2000
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    4.5078   -1.2186   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    0.8856    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    1.7446    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    1.3871    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    2.5624    0.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3652    3.6715   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    2.0416    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    2.6814    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    2.3374    2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    3.0200    3.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8419    0.7308    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3006    0.2184   -0.9045 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3442   -3.0013    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1987   -5.2137    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234   -5.3100    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -6.4766   -0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 80  1  0
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 35 82  1  0
 36 83  1  0
 37 84  1  0
M  END


  Mrv1652309052200052D          

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    3.2913   -5.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -6.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -6.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -6.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -4.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -4.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110   -2.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8397   -2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621   -2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   -2.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5784   -3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722   -3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885   -4.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7316   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130   -1.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7320   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7634    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889    1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
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  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 29 38  1  0  0  0  0
  8 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 47  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 39 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 50 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(OC2=C3C4=C(C(O)=C2)[C@@]2(C[C@@]2(C2=CC=C(O)C=C2)[C@]4(C)[C@@](C)(C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2[C@@]13C)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H40O9/c1-42(24-5-11-28(48)12-6-24)38-34(20-33(53)21-35(38)54)43(2)40-37(56-45(43,4)25-7-13-29(49)14-8-25)22-36(55)39-41(40)44(42,3)47(26-9-15-30(50)16-10-26)23-46(39,47)27-17-31(51)19-32(52)18-27/h5-22,48-55H,23H2,1-4H3/t42-,43+,44-,45+,46+,47+/m0/s1

> <INCHI_KEY>
DHIYJTQILBUIIH-IVMAOHANSA-N

> <FORMULA>
C47H40O9

> <MOLECULAR_WEIGHT>
748.828

> <EXACT_MASS>
748.267232868

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
30.731897153380448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,10R,11R,18R)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0^{2,4}.0^{5,19}.0^{8,20}.0^{12,17}]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol

> <JCHEM_LOGP>
8.822729566333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.187842413152563

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.77192530279616

> <JCHEM_PKA_STRONGEST_BASIC>
-5.265035707086342

> <JCHEM_POLAR_SURFACE_AREA>
171.07

> <JCHEM_REFRACTIVITY>
242.54269999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,10R,11R,18R)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0^{2,4}.0^{5,19}.0^{8,20}.0^{12,17}]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.059  -2.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.491  -3.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.613  -5.121   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.087  -5.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.437  -7.067   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.834  -8.733   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.313  -8.120   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.839  -7.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.489  -6.173   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.965  -5.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.395  -6.120   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.189  -4.621   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.667  -4.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.701  -3.658   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.046  -3.623   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.257  -2.222   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.779  -1.985   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.799  -0.558   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.745  -3.185   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.214  -2.724   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.400  -0.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.720  -1.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.210  -0.964   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.716   0.495   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.733   1.652   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.239   3.111   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.243   1.350   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.737  -0.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.356  -7.462   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.771  -7.521   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.482  -8.730   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.144 -10.120   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.270 -11.389   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.735 -11.266   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.861 -12.534   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.074  -9.875   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.947  -8.607   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.521  -8.469   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.967  -4.304   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.316  -5.047   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.634  -4.251   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.983  -4.995   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.301  -4.199   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.013  -6.535   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.695  -7.331   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.725  -8.870   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.346  -6.587   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.566  -2.885   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.038  -3.076   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.700  -1.574   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.230  -1.115   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.892   0.387   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.024   1.431   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.686   2.934   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.494   0.973   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.832  -0.530   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20   49                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   38                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11   12   29                                             
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19    2   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29   10   30   31   38                                             
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   29    8                                                       
CONECT   39    4   40   48   49                                             
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
CONECT   48   39   49                                                       
CONECT   49   48   39    2   50                                             
CONECT   50   49   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   50                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₄₀O₉

Average Mass

748.8280 Da

Monoisotopic Mass

748.26723 Da

IUPAC Name

(1S,2R,4S,10R,11R,18R)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0^{2,4}.0^{5,19}.0^{8,20}.0^{12,17}]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@]1(OC2=C3C4=C(C(O)=C2)[C@@]2(C[C@@]2(C2=CC=C(O)C=C2)[C@]4(C)[C@@](C)(C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2[C@@]13C)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C47H40O9/c1-42(24-5-11-28(48)12-6-24)38-34(20-33(53)21-35(38)54)43(2)40-37(56-45(43,4)25-7-13-29(49)14-8-25)22-36(55)39-41(40)44(42,3)47(26-9-15-30(50)16-10-26)23-46(39,47)27-17-31(51)19-32(52)18-27/h5-22,48-55H,23H2,1-4H3/t42-,43+,44-,45+,46+,47+/m0/s1

InChI Key

DHIYJTQILBUIIH-IVMAOHANSA-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
Paeonia lactiflora	LOTUS Database	35616633
Paeonia suffruticosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Linear 1,7-diphenylheptane skeleton
Dibenzylbutane lignan skeleton
Neolignan skeleton
Phenylnaphthalene
Dibenzocycloheptene
Stilbene
Naphthofuran
Tetralin
Benzofuran
Indane
Coumaran
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	8.82	ChemAxon
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	171.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	242.54 m³·mol⁻¹	ChemAxon
Polarizability	30.73 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

101203678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol (NP0202794)

MOL for NP0202794 ((1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol)

3D MOL for NP0202794 ((1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol)

3D SDF for NP0202794 ((1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol)

3D-SDF for NP0202794 ((1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol)

PDB for NP0202794 ((1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol)

3D PDB for NP0202794 ((1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol)

SMILES for NP0202794 ((1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol)

INCHI for NP0202794 ((1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol)

Structure for NP0202794 ((1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol)

3D Structure for NP0202794 ((1s,2r,4s,10r,11r,18r)-4-(3,5-dihydroxyphenyl)-2,10,18-tris(4-hydroxyphenyl)-1,10,11,18-tetramethyl-9-oxahexacyclo[9.7.2.0²,⁴.0⁵,¹⁹.0⁸,²⁰.0¹²,¹⁷]icosa-5(19),6,8(20),12,14,16-hexaene-6,14,16-triol)