NP-MRD: Showing NP-Card for (3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione (NP0310806)

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Record Information

Version

2.0

Created at

2022-09-11 06:22:57 UTC

Updated at

2022-09-11 06:22:57 UTC

NP-MRD ID

NP0310806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione

Description

Salvianduline B belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. (3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione is found in Salvia lavanduloides. Based on a literature review very few articles have been published on Salvianduline B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112208222D          

 27 30  0  0  1  0            999 V2000
    1.1361   -3.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8662   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061   -2.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -4.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -4.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5437   -5.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -6.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -6.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -6.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -5.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -4.3924    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  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  2  0  0  0  0
 12 10  1  6  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 21 27  1  0  0  0  0
  2 27  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.9413    1.2200    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.3604    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -0.5377    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.8190    0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0438   -0.3131    1.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -0.4312   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -0.6429   -0.5500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3423   -2.0754   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694   -1.8738   -0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -0.6167    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741   -0.0838    0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356    0.0386    0.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8400    1.5077    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    1.9717   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    1.1975   -2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.2068   -1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -1.0603   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -1.3479   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -2.2326   -1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -1.1315   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -0.6252   -0.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9451   -0.2267   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -0.5203   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    0.0537   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    0.6494   -1.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    0.4981   -1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    0.5808    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    1.8618    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    0.6705    2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    1.9880    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -1.9461    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.5442    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    0.7008   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -0.8359   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -2.5601    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -2.6571   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.2537    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701    2.0731    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284    1.8370    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280    3.0154   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    1.6280   -3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -1.4605    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608   -1.0782    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856   -0.0349   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    0.9120   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    0.7632    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    1.4998    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 27  1  0
 21 22  1  0
 22 26  2  0
 26 25  1  0
 25 24  1  0
 24 23  2  0
 27  2  1  0
 23 22  1  0
 12  7  1  0
 16  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  1
  5 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
 12 37  1  1
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 21 42  1  1
 27 46  1  0
 27 47  1  0
 26 45  1  0
 24 44  1  0
 23 43  1  0
M  END


  Mrv1652309112208222D          

 27 30  0  0  1  0            999 V2000
    1.1361   -3.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8662   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061   -2.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -4.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -4.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5437   -5.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -6.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -6.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -6.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -5.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -4.3924    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  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  2  0  0  0  0
 12 10  1  6  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 21 27  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C([C@@H](O)C[C@@]23COC(=O)[C@@H]2CC=CC3=O)C(=O)O[C@H](C1)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-11-7-15(12-5-6-25-9-12)27-19(24)17(11)14(21)8-20-10-26-18(23)13(20)3-2-4-16(20)22/h2,4-6,9,13-15,21H,3,7-8,10H2,1H3/t13-,14-,15+,20+/m0/s1

> <INCHI_KEY>
DBJFQJCDRWIAAN-UJKGCTCZSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.86784808479144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,7aR)-3a-[(2S)-2-[(6R)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydro-2H-pyran-3-yl]-2-hydroxyethyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,4-dione

> <JCHEM_LOGP>
1.8856001086666672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.910993153525691

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.148945541907452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8851340892107675

> <JCHEM_POLAR_SURFACE_AREA>
103.04

> <JCHEM_REFRACTIVITY>
94.08959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,7aR)-3a-[(2S)-2-[(6R)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3H-2-benzofuran-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       2.121  -6.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.714  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.532  -5.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.371  -4.231   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.617  -3.326   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.036  -3.604   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.173  -1.303   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.744   1.408   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.939  -6.389   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.185  -5.484   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.100  -7.920   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.854  -8.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.015 -10.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.129 -11.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.497 -12.794   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.028 -12.633   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.349 -11.127   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.553  -8.199   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12   16                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16                                                            
CONECT   18    3   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   21    2                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₇

Average Mass

372.3730 Da

Monoisotopic Mass

372.12090 Da

IUPAC Name

(3aS,7aR)-3a-[(2S)-2-[(6R)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydro-2H-pyran-3-yl]-2-hydroxyethyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,4-dione

Traditional Name

(3aS,7aR)-3a-[(2S)-2-[(6R)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3H-2-benzofuran-1,4-dione

CAS Registry Number

Not Available

SMILES

CC1=C([C@@H](O)C[C@@]23COC(=O)[C@@H]2CC=CC3=O)C(=O)O[C@H](C1)C1=COC=C1

InChI Identifier

InChI=1S/C20H20O7/c1-11-7-15(12-5-6-25-9-12)27-19(24)17(11)14(21)8-20-10-26-18(23)13(20)3-2-4-16(20)22/h2,4-6,9,13-15,21H,3,7-8,10H2,1H3/t13-,14-,15+,20+/m0/s1

InChI Key

DBJFQJCDRWIAAN-UJKGCTCZSA-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
Salvia lavanduloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
Dihydropyranone
Cyclohexenone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Pyran
Furan
Oxolane
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen 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	1.89	ChemAxon
pKa (Strongest Acidic)	14.15	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.09 m³·mol⁻¹	ChemAxon
Polarizability	36.87 Å³	ChemAxon
Number of Rings	4	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

101615682

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione (NP0310806)

MOL for NP0310806 ((3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione)

3D MOL for NP0310806 ((3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione)

3D SDF for NP0310806 ((3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione)

3D-SDF for NP0310806 ((3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione)

PDB for NP0310806 ((3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione)

3D PDB for NP0310806 ((3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione)

SMILES for NP0310806 ((3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione)

INCHI for NP0310806 ((3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione)

Structure for NP0310806 ((3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione)

3D Structure for NP0310806 ((3as,7ar)-3a-[(2s)-2-[(6r)-6-(furan-3-yl)-4-methyl-2-oxo-5,6-dihydropyran-3-yl]-2-hydroxyethyl]-7,7a-dihydro-3h-2-benzofuran-1,4-dione)