NP-MRD: Showing NP-Card for 3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid (NP0263804)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 07:06:12 UTC

Updated at

2022-09-08 07:06:13 UTC

NP-MRD ID

NP0263804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid

Description

3-Phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl}propanoic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl}propanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309082209062D          

 40 45  0  0  0  0            999 V2000
    3.2810    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    3.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -0.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -0.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    2.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    1.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    1.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    2.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    3.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    3.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    0.3820    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 27 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END


  Mrv1652309082209062D          

 40 45  0  0  0  0            999 V2000
    3.2810    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    3.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -0.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -0.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    2.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    1.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    1.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    2.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    3.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    3.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    0.3820    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 27 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0263804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C(C)(C)C(O)C(O)CC2(C)C11CC2=C(O)C=C3C(=O)N(CC3=C2O1)C(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO7/c1-17-10-11-25-30(2,3)27(36)24(35)15-31(25,4)32(17)14-20-23(34)13-19-21(26(20)40-32)16-33(28(19)37)22(29(38)39)12-18-8-6-5-7-9-18/h5-9,13,17,22,24-25,27,34-36H,10-12,14-16H2,1-4H3,(H,38,39)

> <INCHI_KEY>
WOPJXIFTOLLRRK-UHFFFAOYSA-N

> <FORMULA>
C32H39NO7

> <MOLECULAR_WEIGHT>
549.664

> <EXACT_MASS>
549.2726526

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.13557266967838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl}propanoic acid

> <JCHEM_LOGP>
4.128959194333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.944917260592764

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.203682114286132

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9956886913760092

> <JCHEM_POLAR_SURFACE_AREA>
127.53

> <JCHEM_REFRACTIVITY>
148.5298

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.125   6.226   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.535   5.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.775   6.522   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.186   5.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.357   4.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.767   3.756   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.131   5.252   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.304   3.658   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.938   2.225   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.348   1.607   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.697   1.312   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.868  -0.218   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.287   1.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.116   3.460   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.219   2.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.706   4.078   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.715   2.538   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.254   2.053   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.636   0.643   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.549  -0.598   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.105   0.472   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.192   1.712   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.810   3.123   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.341   3.294   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.238   4.545   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.659   4.146   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.330   3.368   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.080   3.986   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.321   3.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.731   3.691   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.972   2.778   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.382   3.396   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.553   4.926   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.312   5.839   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.902   5.221   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.251   5.516   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.661   6.134   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.990   6.429   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.660   1.864   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.637   0.713   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    5   15   16                                             
CONECT   15   14                                                            
CONECT   16   14    2   17   25                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   18   25                                                  
CONECT   25   24   16                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   27   22   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Value	Source
3-Phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl}propanoate	Generator

Chemical Formula

C₃₂H₃₉NO₇

Average Mass

549.6640 Da

Monoisotopic Mass

549.27265 Da

IUPAC Name

3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl}propanoic acid

Traditional Name

3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC1CCC2C(C)(C)C(O)C(O)CC2(C)C11CC2=C(O)C=C3C(=O)N(CC3=C2O1)C(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C32H39NO7/c1-17-10-11-25-30(2,3)27(36)24(35)15-31(25,4)32(17)14-20-23(34)13-19-21(26(20)40-32)16-33(28(19)37)22(29(38)39)12-18-8-6-5-7-9-18/h5-9,13,17,22,24-25,27,34-36H,10-12,14-16H2,1-4H3,(H,38,39)

InChI Key

WOPJXIFTOLLRRK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
3-phenylpropanoic-acid
Isoindolone
Amphetamine or derivatives
Coumaran
Isoindole or derivatives
Isoindoline
Isoindole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Secondary alcohol
1,2-diol
Carboxylic acid
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.13	ChemAxon
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.53 m³·mol⁻¹	ChemAxon
Polarizability	60.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

72788199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid (NP0263804)

MOL for NP0263804 (3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid)

3D MOL for NP0263804 (3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid)

3D SDF for NP0263804 (3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid)

3D-SDF for NP0263804 (3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid)

PDB for NP0263804 (3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid)

3D PDB for NP0263804 (3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid)

SMILES for NP0263804 (3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid)

INCHI for NP0263804 (3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid)

Structure for NP0263804 (3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid)

3D Structure for NP0263804 (3-phenyl-2-{4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl}propanoic acid)