NP-MRD: Showing NP-Card for (1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol (NP0327710)

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Record Information

Version

2.0

Created at

2022-09-12 10:32:18 UTC

Updated at

2022-09-12 10:32:18 UTC

NP-MRD ID

NP0327710

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol

Description

Canescacarpin 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. Thus, canescacarpin is considered to be a flavonoid. (1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol is found in Glycine max. Based on a literature review very few articles have been published on Canescacarpin.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309122212322D          

 25 29  0  0  1  0            999 V2000
    7.5902    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    0.6507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5010    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9540   -0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -0.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5661   -0.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    1.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
  8 25  1  0  0  0  0
 15 25  1  0  0  0  0
M  END

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
    5.1476   -1.8683   -2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121   -1.3299   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -1.2872   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.8098   -1.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7061   -1.4892   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.4308    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.4807    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    0.6641    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    1.8789    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.9303    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    0.7854   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    0.5446   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    2.9783    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    2.9210    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    1.6480    1.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4968    1.9359    2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    0.8785    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128    1.2144   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    0.2555   -1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -1.0797   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307   -2.0505   -2.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -1.4372   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -0.4575    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -0.6270    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.6287    1.7499 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1427   -2.2718   -2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144   -1.9114   -3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   -1.3545   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -0.3225    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530   -2.1480    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -0.8208   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -2.4204   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   -1.6889    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -1.4522    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    2.8857   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    3.7919    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141    2.9752   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    1.2680    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    2.2652   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613    0.5063   -2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440   -2.4448   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -2.5022   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.7296    2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  2  0
 22 20  1  0
 20 21  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  1  0
 11  6  1  0
 25  8  1  0
 17 23  1  0
 17 15  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  1 26  1  0
  1 27  1  0
  4 31  1  6
  5 32  1  0
  5 33  1  0
  7 34  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 25 43  1  1
 22 42  1  0
 21 41  1  0
 19 40  1  0
 18 39  1  0
 10 35  1  0
M  END

  Mrv1652309122212322D          

 25 29  0  0  1  0            999 V2000
    7.5902    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    0.6507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5010    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9540   -0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -0.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5661   -0.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    1.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
  8 25  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327710

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1CC2=CC3=C(OC[C@]4(O)[C@H]3OC3=CC(O)=CC=C43)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19+,20-/m1/s1

> <INCHI_KEY>
MIYTVBARXCVVHZ-UIAACRFSSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.359

> <EXACT_MASS>
338.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.936960730435246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6R,13S)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,19}]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol

> <JCHEM_LOGP>
2.928309685666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.155944384758676

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396144849896366

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0937171861835635

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
90.5735

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R,13S)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,19}]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      14.168   0.744   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.991   1.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.263   3.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.543   1.215   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.269   2.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.052   1.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.536   1.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.543   0.229   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.066  -1.219   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.582  -1.491   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.575  -0.314   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.114  -0.265   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.073  -2.396   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.557  -2.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.034  -0.676   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.923  -1.742   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.608  -0.095   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.222  -0.766   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.052   0.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.059   1.635   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.215   2.500   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.445   2.306   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.720   1.441   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.215   1.809   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.027   0.501   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    4                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   25                                             
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    8   15                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₅

Average Mass

338.3590 Da

Monoisotopic Mass

338.11542 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1CC2=CC3=C(OC[C@]4(O)[C@H]3OC3=CC(O)=CC=C43)C=C2O1

InChI Identifier

InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19+,20-/m1/s1

InChI Key

MIYTVBARXCVVHZ-UIAACRFSSA-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
Glycine max	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
Chromane
Benzopyran
1-benzopyran
Coumaran
Benzofuran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Alcohol
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

C00009686

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

101682262

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol (NP0327710)

MOL for NP0327710 ((1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol)

3D MOL for NP0327710 ((1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol)

3D SDF for NP0327710 ((1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol)

3D-SDF for NP0327710 ((1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol)

PDB for NP0327710 ((1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol)

3D PDB for NP0327710 ((1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol)

SMILES for NP0327710 ((1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol)

INCHI for NP0327710 ((1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol)

Structure for NP0327710 ((1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol)

3D Structure for NP0327710 ((1s,6r,13s)-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14,16,18-hexaene-13,17-diol)