NP-MRD: Showing NP-Card for (2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol (NP0219429)

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Record Information

Version

2.0

Created at

2022-09-05 20:24:42 UTC

Updated at

2022-09-05 20:24:43 UTC

NP-MRD ID

NP0219429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol

Description

(2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]Pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol is found in Vatica pauciflora. Based on a literature review very few articles have been published on (2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]Pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052222242D          

 51 59  0  0  1  0            999 V2000
   -1.8048   -2.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -0.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0983    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    3.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.1578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3466   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -2.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.7852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -2.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -2.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -0.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9425    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903   -0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.3149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2201    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    3.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    4.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    0.7352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0066   -1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 15 14  1  6  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 13  1  1  0  0  0
 32 49  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
  2 51  1  0  0  0  0
M  END


  Mrv1652309052222242D          

 51 59  0  0  1  0            999 V2000
   -1.8048   -2.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -0.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0983    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    3.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.1578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3466   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -2.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.7852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -2.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -2.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -0.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9425    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903   -0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.3149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2201    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    3.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    4.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    0.7352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0066   -1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 15 14  1  6  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 13  1  1  0  0  0
 32 49  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219429

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2[C@@H]1C1=CC(O)=CC(O)=C1[C@@H]([C@@H]1[C@@H]3[C@@H](C2=C(O)C=C(O)C=C12)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H/t34-,35+,39-,40+,41+,42-/m1/s1

> <INCHI_KEY>
UXHSAOFTHSNXMK-IXFLLXDSSA-N

> <FORMULA>
C42H32O9

> <MOLECULAR_WEIGHT>
680.709

> <EXACT_MASS>
680.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
71.92269543330973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0^{2,10}.0^{4,9}.0^{12,17}.0^{21,25}]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol

> <JCHEM_LOGP>
7.8722581356666685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.21215376889795

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.815294724328085

> <JCHEM_PKA_STRONGEST_BASIC>
-5.450553451789763

> <JCHEM_POLAR_SURFACE_AREA>
171.07

> <JCHEM_REFRACTIVITY>
190.52599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0^{2,10}.0^{4,9}.0^{12,17}.0^{21,25}]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol

> <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  O   UNK     0      -3.369  -5.246   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.456  -4.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.073  -2.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.160  -1.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.630  -1.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.283  -0.285   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.183   1.183   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.068   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.239   3.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.649   4.228   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.820   5.759   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.890   3.315   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.685   1.857   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.308   1.167   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.823  -0.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.514  -1.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.363  -2.694   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.673  -4.203   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.523  -5.226   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.135  -4.688   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.286  -3.665   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.526  -4.578   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.975  -2.156   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.352  -1.466   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.516  -2.473   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.971  -1.968   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.136  -2.976   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.846  -4.488   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.011  -5.496   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.391  -4.993   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.226  -3.986   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.837  -0.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.359   0.227   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.550  -0.749   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.991  -0.207   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.182  -1.183   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.242   1.313   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.051   2.289   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.301   3.809   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.610   1.747   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.242   2.454   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.011   3.977   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.577   4.538   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.345   6.060   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.548   7.022   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.317   8.545   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.982   6.461   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.214   4.939   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.146   1.372   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.012  -2.936   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.925  -4.176   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   49                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14    6   16                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   24   33   49                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   41   13   32                                                  
CONECT   50    5   51                                                       
CONECT   51   50    2                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₂O₉

Average Mass

680.7090 Da

Monoisotopic Mass

680.20463 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2[C@@H]1C1=CC(O)=CC(O)=C1[C@@H]([C@@H]1[C@@H]3[C@@H](C2=C(O)C=C(O)C=C12)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H/t34-,35+,39-,40+,41+,42-/m1/s1

InChI Key

UXHSAOFTHSNXMK-IXFLLXDSSA-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
Vatica pauciflora	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
4-prenylated 2-arybenzofuran
Linear 1,7-diphenylheptane skeleton
Indane
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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

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

10286767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21674275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol (NP0219429)

MOL for NP0219429 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol)

3D MOL for NP0219429 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol)

3D SDF for NP0219429 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol)

3D-SDF for NP0219429 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol)

PDB for NP0219429 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol)

3D PDB for NP0219429 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol)

SMILES for NP0219429 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol)

INCHI for NP0219429 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol)

Structure for NP0219429 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol)

3D Structure for NP0219429 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(25),4,6,8,12,14,16,21,23-nonaene-5,7,13,15,23-pentol)