NP-MRD: Showing NP-Card for neorautenane (NP0156589)

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Record Information

Version

2.0

Created at

2022-09-02 13:48:59 UTC

Updated at

2022-09-02 13:48:59 UTC

NP-MRD ID

NP0156589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neorautenane

Description

Neorautenane 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, neorautenane is considered to be a flavonoid lipid molecule. neorautenane is found in Neorautanenia amboensis. Neorautenane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508322D          

 26 31  0  0  0  0            999 V2000
    1.4797   -4.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -4.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -4.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -5.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -5.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349   -5.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -4.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -3.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323   -3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181   -3.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4581   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2243   -3.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7520   -4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -4.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123   -4.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8264   -4.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -4.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -3.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 13 21  1  0  0  0  0
 11 22  1  0  0  0  0
  7 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  END

     RDKit          3D

 44 49  0  0  0  0  0  0  0  0999 V2000
    6.2491    1.2889    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950    0.1782    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -0.8453   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -0.5124    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -0.6451    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -0.1322    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -0.2866    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    0.2040    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    0.8585   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    1.0162   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.5219   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    0.6428   -0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    1.3632   -1.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    1.1350   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    1.0441    0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4493    0.3638    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215    0.8846    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647   -0.0065    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585   -1.3794    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   -1.8482    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -0.9851    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -1.1790    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    0.0375    0.6604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8067   -1.9602    0.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8144   -0.9953    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328    0.2447    0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887    1.8226   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515    1.9888    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450    0.7861    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -1.5712   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -1.3733   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6957   -0.3929   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -0.9337    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -1.1614    2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -0.8082    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    1.5230   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    1.9120   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    0.1651   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    2.0262    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    1.9582    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -2.9082    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -0.0040    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5295   -1.0786   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3308   -0.9585    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  8 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 26  1  0
 26 25  1  0
 25 24  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
  4  2  1  0
 15 23  1  0
  6 11  1  0
 16 21  1  0
 13  9  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
 10 36  1  0
  7 35  1  0
  5 34  1  0
  4 33  1  0
 23 42  1  1
 20 41  1  0
 25 43  1  0
 25 44  1  0
 17 40  1  0
 15 39  1  1
 14 37  1  0
 14 38  1  0
M  END


  Mrv1533004241508322D          

 26 31  0  0  0  0            999 V2000
    1.4797   -4.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -4.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -4.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -5.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -5.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349   -5.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -4.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -3.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323   -3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181   -3.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4581   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2243   -3.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7520   -4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -4.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123   -4.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8264   -4.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -4.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -3.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 13 21  1  0  0  0  0
 11 22  1  0  0  0  0
  7 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=CC4=C(OCO4)C=C2C1CO3

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O5/c1-21(2)4-3-11-5-13-16(7-15(11)26-21)22-9-14-12-6-18-19(24-10-23-18)8-17(12)25-20(13)14/h3-8,14,20H,9-10H2,1-2H3

> <INCHI_KEY>
OYJSNPOSPVUTQQ-UHFFFAOYSA-N

> <FORMULA>
C21H18O5

> <MOLECULAR_WEIGHT>
350.37

> <EXACT_MASS>
350.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.93703982156481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,7-dimethyl-8,12,18,20,24-pentaoxahexacyclo[12.10.0.0²,¹¹.0⁴,⁹.0¹⁵,²³.0¹⁷,²¹]tetracosa-2(11),3,5,9,15,17(21),22-heptaene

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.4943168533333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.24664405366504

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
94.7773

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neorautenane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.762  -9.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.757  -7.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.426  -7.068   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.742  -9.027   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.260  -8.766   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.245  -9.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.762  -9.688   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.747 -10.872   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.265 -10.611   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.798  -9.166   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.813  -7.982   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.634  -6.679   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.127  -7.058   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.407  -6.202   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.788  -6.883   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.219  -6.312   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.204  -7.496   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.382  -8.798   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.890  -8.420   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.609  -9.276   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.228  -8.595   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.295  -8.243   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.310  -7.059   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.792  -7.321   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.807  -6.137   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.290  -6.398   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   26                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   10   13                                                  
CONECT   22   11    7   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    5   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25    2                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₅

Average Mass

350.3700 Da

Monoisotopic Mass

350.11542 Da

IUPAC Name

7,7-dimethyl-8,12,18,20,24-pentaoxahexacyclo[12.10.0.0²,¹¹.0⁴,⁹.0¹⁵,²³.0¹⁷,²¹]tetracosa-2(11),3,5,9,15,17(21),22-heptaene

Traditional Name

neorautenane

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=CC4=C(OCO4)C=C2C1CO3

InChI Identifier

InChI=1S/C21H18O5/c1-21(2)4-3-11-5-13-16(7-15(11)26-21)22-9-14-12-6-18-19(24-10-23-18)8-17(12)25-20(13)14/h3-8,14,20H,9-10H2,1-2H3

InChI Key

OYJSNPOSPVUTQQ-UHFFFAOYSA-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
Neorautanenia amboensis	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

Pterocarpan
Isoflavanol
Isoflavan
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Coumaran
Benzodioxole
Benzofuran
Alkyl aryl ether
Benzenoid
Ether
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Pterocarpans (LMPK12070045 )

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	3.84	ALOGPS
logP	3.49	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.78 m³·mol⁻¹	ChemAxon
Polarizability	37.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4253574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for neorautenane (NP0156589)

MOL for NP0156589 (neorautenane)

3D MOL for NP0156589 (neorautenane)

3D SDF for NP0156589 (neorautenane)

3D-SDF for NP0156589 (neorautenane)

PDB for NP0156589 (neorautenane)

3D PDB for NP0156589 (neorautenane)

SMILES for NP0156589 (neorautenane)

INCHI for NP0156589 (neorautenane)

Structure for NP0156589 (neorautenane)

3D Structure for NP0156589 (neorautenane)