NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate (NP0236867)

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Record Information

Version

2.0

Created at

2022-09-06 19:51:58 UTC

Updated at

2022-09-06 19:51:58 UTC

NP-MRD ID

NP0236867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate

Description

Trifolirhizin 6'-monoacetate belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate is found in Cicer judaicum. Based on a literature review very few articles have been published on Trifolirhizin 6'-monoacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309062221512D          

 35 40  0  0  1  0            999 V2000
    0.6678    2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    1.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -0.5314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8309   -1.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -1.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7316   -2.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -3.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -3.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -2.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2779   -2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -3.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -3.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -2.9278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5280   -3.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892   -2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811   -2.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532   -1.8995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9144   -2.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -1.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6381   -1.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -0.4741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157    0.2674    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  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  1  1  0  0  0
  9 10  1  0  0  0  0
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  8 30  1  0  0  0  0
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 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  END

     RDKit          3D

 59 64  0  0  0  0  0  0  0  0999 V2000
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    0.9874   -0.5930    1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -0.7243    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -0.8602   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -0.8645   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.9895   -1.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376   -0.4736   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -1.1103    0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6311   -0.4200    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   -0.6084    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    0.2064    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    1.2544    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    1.4309    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    0.6179    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.6146    1.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.7141    1.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7381    1.9158    2.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3356    0.2522    0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -2.1086   -1.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.6854   -0.4394   -1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9158    2.5353    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3268    3.2270    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3491    1.4658    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    2.4811   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418    1.1495    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1535    1.0161   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -0.9564   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009   -0.4944    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.4833    2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -0.9745   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.6187   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.7143   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -2.2007    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436   -1.4230   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4889   -1.3327    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430    1.3155    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 20  1  0
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 34  6  1  0
 15 10  1  0
 14 13  1  0
 18 26  1  0
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 15 45  1  0
 30 54  1  1
 31 55  1  0
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 34 58  1  1
 35 59  1  0
M  END

  Mrv1652309062221512D          

 35 40  0  0  1  0            999 V2000
    0.6678    2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    1.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -0.5314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8309   -1.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -1.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7316   -2.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -3.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -3.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8388   -2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2779   -2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -3.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -3.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5280   -3.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892   -2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811   -2.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532   -1.8995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9144   -2.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -1.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6381   -1.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -0.4741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  1  0  0  0
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 13 26  1  0  0  0  0
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 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0236867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=CC=C3[C@@H]4OC5=CC6=C(OCO6)C=C5[C@@H]4COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O11/c1-10(25)29-8-19-20(26)21(27)22(28)24(35-19)33-11-2-3-12-15(4-11)30-7-14-13-5-17-18(32-9-31-17)6-16(13)34-23(12)14/h2-6,14,19-24,26-28H,7-9H2,1H3/t14-,19+,20+,21-,22+,23-,24+/m0/s1

> <INCHI_KEY>
VSTCVIKTKRJCOT-WSQBDOHUSA-N

> <FORMULA>
C24H24O11

> <MOLECULAR_WEIGHT>
488.445

> <EXACT_MASS>
488.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.213402148189644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate

> <JCHEM_LOGP>
0.46318544666666717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.210699156147609

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.201707322799546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028148857696

> <JCHEM_POLAR_SURFACE_AREA>
142.37000000000003

> <JCHEM_REFRACTIVITY>
113.6607

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.247   4.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.922   2.946   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.458   2.839   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.061   1.669   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.737   0.285   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.876  -0.992   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.551  -2.376   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.690  -3.653   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.366  -5.037   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.902  -5.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.577  -6.528   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.114  -6.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.974  -5.358   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.299  -3.974   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.763  -3.867   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.160  -2.697   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.696  -2.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.372  -4.188   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.852  -4.612   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.158  -3.796   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.518  -4.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.572  -6.058   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.266  -6.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.906  -6.151   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.459  -6.679   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.511  -5.465   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.052  -6.482   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.913  -5.205   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.965  -3.992   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.846  -3.546   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.707  -4.823   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.521  -2.162   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.058  -2.055   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.661  -0.885   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.336   0.499   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   13   18                                                  
CONECT   27   22   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   21                                                       
CONECT   30    8   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    6   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Value	Source
Trifolirhizin 6'-monoacetic acid	Generator

Chemical Formula

C₂₄H₂₄O₁₁

Average Mass

488.4450 Da

Monoisotopic Mass

488.13186 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](OC2=CC=C3[C@@H]4OC5=CC6=C(OCO6)C=C5[C@@H]4COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C24H24O11/c1-10(25)29-8-19-20(26)21(27)22(28)24(35-19)33-11-2-3-12-15(4-11)30-7-14-13-5-17-18(32-9-31-17)6-16(13)34-23(12)14/h2-6,14,19-24,26-28H,7-9H2,1H3/t14-,19+,20+,21-,22+,23-,24+/m0/s1

InChI Key

VSTCVIKTKRJCOT-WSQBDOHUSA-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
Cicer judaicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Isoflavanol
Pterocarpan
Isoflavan
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Benzodioxole
Coumaran
Benzofuran
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Acetal
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00010188

Chemspider ID

76802084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137659248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate (NP0236867)

MOL for NP0236867 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate)

3D MOL for NP0236867 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate)

3D SDF for NP0236867 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate)

3D-SDF for NP0236867 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate)

PDB for NP0236867 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate)

3D PDB for NP0236867 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate)

SMILES for NP0236867 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate)

INCHI for NP0236867 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate)

Structure for NP0236867 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate)

3D Structure for NP0236867 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate)