NP-MRD: Showing NP-Card for pterolinus h (NP0215588)

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Record Information

Version

2.0

Created at

2022-09-05 15:15:23 UTC

Updated at

2022-09-05 15:15:23 UTC

NP-MRD ID

NP0215588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pterolinus h

Description

Pterolinus H belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. pterolinus h is found in Pterocarpus santalinus. Based on a literature review very few articles have been published on pterolinus H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217152D          

 26 27  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    0.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    1.9961   -4.0147    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -2.9956   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -1.8136    0.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3665   -1.2817    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -0.0404    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    0.4791   -0.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0187    0.9356   -1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    1.5877    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    2.1760    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007    3.2726   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301    1.7861    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -0.5576   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -0.1919   -0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -0.8656   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -1.8326    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -2.2337    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -3.4563    0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -0.8600    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -0.4637    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    0.4555    1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    0.9982    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315    1.9062   -0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.4462    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366    0.5994   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    1.1287   -2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.3026   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -4.0240    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -4.8653   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -3.0111   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -2.1740    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    0.6709    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.1445   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    1.0949    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    2.3348    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    3.6669   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    2.9296   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    4.1363    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0504   -0.5008   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.6927   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -1.9480   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -2.5449    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.8947    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    0.7502    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    2.2288    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277    3.5416    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0833    2.0369    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    0.8346   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -0.5757   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  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 24  2  0
 24 25  1  0
 18  3  1  0
  3  2  1  0
  2  1  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 24 21  1  0
 16  4  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 20 43  1  0
 19 42  1  0
 26 48  1  0
 25 47  1  0
  3 30  1  1
  2 29  1  0
  1 27  1  0
  1 28  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
M  END


  Mrv1652309052217152D          

 26 27  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    0.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1O)[C@H](C=C)C1=CC(O)(CC(C)=O)C(OC)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1

> <INCHI_KEY>
YIMDSLZENLJYDM-PVCZSOGJSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73496185011281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one

> <JCHEM_LOGP>
1.7595947230000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.882154638664812

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.862494771070708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7252812669605797

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
99.3546

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.011  -1.130   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.991  -1.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.464   0.317   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.454   1.497   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.948   0.584   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15    4   17                                                  
CONECT   17   16                                                            
CONECT   18    3   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

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Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₆

Average Mass

358.3900 Da

Monoisotopic Mass

358.14164 Da

IUPAC Name

4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one

Traditional Name

4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)[C@H](C=C)C1=CC(O)(CC(C)=O)C(OC)=CC1=O

InChI Identifier

InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1

InChI Key

YIMDSLZENLJYDM-PVCZSOGJSA-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
Pterocarpus santalinus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Methoxyphenol
Monocyclic monoterpenoid
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Beta-hydroxy ketone
Vinylogous ester
Tertiary alcohol
Cyclic ketone
Ketone
Ether
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cyclic ketone (CHEBI:67390 )
aromatic ether (CHEBI:67390 )
phenols (CHEBI:67390 )

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	1.76	ChemAxon
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.35 m³·mol⁻¹	ChemAxon
Polarizability	36.73 Å³	ChemAxon
Number of Rings	2	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

26632109

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53262824

PDB ID

Not Available

ChEBI ID

67390

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pterolinus h (NP0215588)

MOL for NP0215588 (pterolinus h)

3D MOL for NP0215588 (pterolinus h)

3D SDF for NP0215588 (pterolinus h)

3D-SDF for NP0215588 (pterolinus h)

PDB for NP0215588 (pterolinus h)

3D PDB for NP0215588 (pterolinus h)

SMILES for NP0215588 (pterolinus h)

INCHI for NP0215588 (pterolinus h)

Structure for NP0215588 (pterolinus h)

3D Structure for NP0215588 (pterolinus h)