NP-MRD: Showing NP-Card for Vaticaside A (NP0072547)

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Record Information

Version

2.0

Created at

2022-04-28 17:53:19 UTC

Updated at

2022-04-28 17:53:19 UTC

NP-MRD ID

NP0072547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vaticaside A

Description

3-[(1S,5R,6R,6aR,7S,9aS)-4-Hydroxy-1,6,7-tris(4-hydroxyphenyl)-8,9-(1,3-dihydroxy-2-butene-1,4-diylidene)-6,6a,7,8,9,9a-hexahydro-5H-2-oxa-1H-cyclohepta[jkl]-as-indacene-5-yl]-5-hydroxyphenyl beta-D-glucopyranoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Vaticaside A is found in Cotylelobium lanceolatum. Based on a literature review very few articles have been published on 3-[(1S,5R,6R,6aR,7S,9aS)-4-Hydroxy-1,6,7-tris(4-hydroxyphenyl)-8,9-(1,3-dihydroxy-2-butene-1,4-diylidene)-6,6a,7,8,9,9a-hexahydro-5H-2-oxa-1H-cyclohepta[jkl]-as-indacene-5-yl]-5-hydroxyphenyl beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219532D          

 62 71  0  0  1  0            999 V2000
    2.9894    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    1.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8336    1.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3192    0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -0.1886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0639   -1.0419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2448   -1.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    2.0417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2993    2.3084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5362    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    4.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    4.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    5.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    3.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    4.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    2.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024    2.7728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7510    2.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256    2.9009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3517    3.7226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6031    4.0693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9285    3.5945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1799    3.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    4.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263    4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    2.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    3.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -3.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    3.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    3.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    4.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661    0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -0.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  7  6  1  6  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 34 39  1  1  0  0  0
 33 40  1  6  0  0  0
 40 41  1  0  0  0  0
 12 42  1  0  0  0  0
  8 43  1  1  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
  3 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
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 50 55  1  0  0  0  0
 53 56  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
  1 60  1  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
M  END

     RDKit          3D

104113  0  0  0  0  0  0  0  0999 V2000
   10.4619   -1.9681    0.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -1.7303    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2750   -1.2634   -0.0742 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0067   -1.0380    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.0845   -0.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0918    0.1182    0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    0.0923   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    0.0271   -1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5475    0.1100   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
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 59101  1  6
 60102  1  0
 61103  1  6
 62104  1  0
M  END


  Mrv1652304282219532D          

 62 71  0  0  1  0            999 V2000
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    1.8336    1.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4260   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -3.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    3.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    3.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    4.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 34 39  1  1  0  0  0
 33 40  1  6  0  0  0
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 12 42  1  0  0  0  0
  8 43  1  1  0  0  0
 43 44  2  0  0  0  0
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  3 50  1  1  0  0  0
 50 51  2  0  0  0  0
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 59 60  2  0  0  0  0
  1 60  1  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC(=C2)[C@H]2[C@@H]([C@@H]3[C@@H](C4=CC=C(O)C=C4)C4=C(C=C(O)C=C4O)[C@@H]4[C@H](OC5=CC(O)=C2C3=C45)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H42O14/c49-19-34-44(57)45(58)46(59)48(62-34)60-29-14-23(13-27(53)15-29)37-35(20-1-7-24(50)8-2-20)42-36(21-3-9-25(51)10-4-21)38-30(16-28(54)17-31(38)55)39-41-33(18-32(56)40(37)43(41)42)61-47(39)22-5-11-26(52)12-6-22/h1-18,34-37,39,42,44-59H,19H2/t34-,35+,36+,37+,39+,42-,44-,45+,46-,47-,48-/m1/s1

> <INCHI_KEY>
RANYCRBQZGEUTN-GUVRGLRQSA-N

> <FORMULA>
C48H42O14

> <MOLECULAR_WEIGHT>
842.85

> <EXACT_MASS>
842.257456032

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
87.39057778267791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,9S,10S,17S)-3-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4,6,11(16),12,14,18-hexaene-5,13,15-triol

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.604190042333332

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.242519129602275

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.835932745962209

> <JCHEM_PKA_STRONGEST_BASIC>
-3.95405700722901

> <JCHEM_POLAR_SURFACE_AREA>
250.21999999999994

> <JCHEM_REFRACTIVITY>
222.6704

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,9S,10S,17S)-3-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4,6,11(16),12,14,18-hexaene-5,13,15-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.580   0.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.923   1.817   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.963   3.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.423   3.021   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.463   1.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.805   0.316   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.193  -0.352   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.853  -1.945   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.324  -2.129   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.676  -0.731   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.205  -0.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.138   1.224   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.991   2.271   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.968   3.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.425   4.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.868   5.784   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.811   6.905   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.253   8.380   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.752   8.734   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.808   7.614   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.366   6.139   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.194  10.210   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.291   4.698   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.689   4.050   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.948   4.937   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.810   6.471   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.413   7.118   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.153   6.231   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.275   8.652   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.345   4.289   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.605   5.176   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.002   4.529   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.261   5.415   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.123   6.949   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.726   7.596   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.467   6.710   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.069   7.357   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.588   9.130   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.382   7.835   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.659   4.768   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.918   5.654   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.609   1.678   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.891  -3.082   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.395  -2.751   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.434  -3.888   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.968  -5.356   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.464  -5.687   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.426  -4.550   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.007  -6.494   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.631   4.409   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.763   5.681   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.432   7.069   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.967   7.184   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.835   5.912   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.167   4.524   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.635   8.571   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.395   2.271   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.523   1.224   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.181  -0.277   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.709  -0.731   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       9.310  -1.325   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.737   3.773   0.000  0.00  0.00           O+0
CONECT    1    2    7   60                                                  
CONECT    2    1    3   57                                                  
CONECT    3    2    4   50                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12    5   14                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14    4   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   14   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33   41                                                       
CONECT   41   40                                                            
CONECT   42   12                                                            
CONECT   43    8   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   46                                                            
CONECT   50    3   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   53                                                            
CONECT   57    2   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59    1                                                       
CONECT   61   59                                                            
CONECT   62   57                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  142    0
END

View in JSmol

Synonyms

Value	Source
3-[(1S,5R,6R,6AR,7S,9as)-4-hydroxy-1,6,7-tris(4-hydroxyphenyl)-8,9-(1,3-dihydroxy-2-butene-1,4-diylidene)-6,6a,7,8,9,9a-hexahydro-5H-2-oxa-1H-cyclohepta[JKL]-as-indacene-5-yl]-5-hydroxyphenyl b-D-glucopyranoside	Generator
3-[(1S,5R,6R,6AR,7S,9as)-4-hydroxy-1,6,7-tris(4-hydroxyphenyl)-8,9-(1,3-dihydroxy-2-butene-1,4-diylidene)-6,6a,7,8,9,9a-hexahydro-5H-2-oxa-1H-cyclohepta[JKL]-as-indacene-5-yl]-5-hydroxyphenyl β-D-glucopyranoside	Generator

Chemical Formula

C₄₈H₄₂O₁₄

Average Mass

842.8500 Da

Monoisotopic Mass

842.25746 Da

IUPAC Name

(1R,2R,3R,9S,10S,17S)-3-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4,6,11(16),12,14,18-hexaene-5,13,15-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=CC(=C2)[C@H]2[C@@H]([C@@H]3[C@@H](C4=CC=C(O)C=C4)C4=C(C=C(O)C=C4O)[C@@H]4[C@H](OC5=CC(O)=C2C3=C45)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C48H42O14/c49-19-34-44(57)45(58)46(59)48(62-34)60-29-14-23(13-27(53)15-29)37-35(20-1-7-24(50)8-2-20)42-36(21-3-9-25(51)10-4-21)38-30(16-28(54)17-31(38)55)39-41-33(18-32(56)40(37)43(41)42)61-47(39)22-5-11-26(52)12-6-22/h1-18,34-37,39,42,44-59H,19H2/t34-,35+,36+,37+,39+,42-,44-,45+,46-,47-,48-/m1/s1

InChI Key

RANYCRBQZGEUTN-GUVRGLRQSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cotylelobium lanceolatum	Plant	KNApSAcK

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
Lignan glycoside
Stilbene glycoside
Linear 1,7-diphenylheptane skeleton
Neolignan skeleton
Dibenzocycloheptene
Phenolic glycoside
Stilbene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzofuran
Coumaran
Indane
Phenoxy compound
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Primary alcohol
Alcohol
Organooxygen compound
Organic oxygen 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
logP	4.48	ALOGPS
logP	5.6	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	250.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	222.67 m³·mol⁻¹	ChemAxon
Polarizability	87.39 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10241897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21606278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Vaticaside A (NP0072547)

MOL for NP0072547 (Vaticaside A)

3D MOL for NP0072547 (Vaticaside A)

3D SDF for NP0072547 (Vaticaside A)

3D-SDF for NP0072547 (Vaticaside A)

PDB for NP0072547 (Vaticaside A)

3D PDB for NP0072547 (Vaticaside A)

SMILES for NP0072547 (Vaticaside A)

INCHI for NP0072547 (Vaticaside A)

Structure for NP0072547 (Vaticaside A)

3D Structure for NP0072547 (Vaticaside A)