NP-MRD: Showing NP-Card for (2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione (NP0271266)

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Record Information

Version

2.0

Created at

2022-09-08 17:30:25 UTC

Updated at

2022-09-08 17:30:25 UTC

NP-MRD ID

NP0271266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione

Description

Tinosponone belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. (2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione is found in Tinospora cordifolia. (2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione was first documented in 2019 (PMID: 31035042). Based on a literature review very few articles have been published on Tinosponone (PMID: 32627715).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219302D          

 24 27  0  0  1  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -2.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  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  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  1  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  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
 16 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.1140    1.7235    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    0.3578    0.3199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4276    0.5706   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -0.6395   -0.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6597   -0.4427   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.1119   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -0.0253   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208   -0.2951    0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.5484    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -1.8007   -0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -1.6740    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461   -2.4601    2.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.6061    1.4596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8937   -1.2809    1.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -0.6365    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.1698    0.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1141   -1.1948   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.1576   -0.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0169    0.4029   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    0.0659   -2.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.4307   -2.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    1.7566   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    1.1176    0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3980    0.7965    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816    2.1874    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    2.4229    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.6522    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    1.1364   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    1.2772    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -0.8795   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    0.0654   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968    0.2157   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -0.7926    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -0.0483    2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -2.3464    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -1.4062    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    0.1698    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.4170    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -1.5485    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   -0.7269   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -2.0454   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -1.2583   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    1.9711   -3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    2.5266   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    1.8251    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366    0.8408    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  6
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  1
  2 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  4  5  1  0
  5  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
 18 16  1  0
  6  5  1  0
 23 16  1  0
  2 13  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 15 37  1  0
 15 38  1  0
 14 35  1  0
 14 36  1  0
 13 34  1  1
  4 30  1  6
  3 28  1  0
  3 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 18 42  1  6
 21 43  1  0
 22 44  1  0
 23 45  1  1
 24 46  1  0
  9 33  1  0
  7 32  1  0
  6 31  1  0
M  END


  Mrv1652309082219302D          

 24 27  0  0  1  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -2.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  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  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  1  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  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
 16 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0271266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3(C)[C@@H]1C(=O)C=C[C@H]2O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-18-7-5-12-17(22)24-14(11-6-8-23-10-11)9-19(12,2)16(18)13(20)3-4-15(18)21/h3-4,6,8,10,12,14-16,21H,5,7,9H2,1-2H3/t12-,14-,15+,16+,18-,19+/m0/s1

> <INCHI_KEY>
RKUPDDZLTBYXDN-RSDLCGCGSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.38

> <EXACT_MASS>
330.146723808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06794430996535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4aR,6aR,7R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1H,2H,4H,4aH,5H,6H,6aH,7H,10H,10aH,10bH-naphtho[2,1-c]pyran-4,10-dione

> <JCHEM_LOGP>
2.3732356796666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.886746753226117

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.266619747616748

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8880945088423795

> <JCHEM_POLAR_SURFACE_AREA>
76.74

> <JCHEM_REFRACTIVITY>
86.7975

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6aR,7R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1H,2H,4aH,5H,6H,7H,10aH-naphtho[2,1-c]pyran-4,10-dione

> <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       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.025  -2.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.345  -3.565   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.012  -4.335   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.867  -3.304   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.494   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    4   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16    2   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₅

Average Mass

330.3800 Da

Monoisotopic Mass

330.14672 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3(C)[C@@H]1C(=O)C=C[C@H]2O)C1=COC=C1

InChI Identifier

InChI=1S/C19H22O5/c1-18-7-5-12-17(22)24-14(11-6-8-23-10-11)9-19(12,2)16(18)13(20)3-4-15(18)21/h3-4,6,8,10,12,14-16,21H,5,7,9H2,1-2H3/t12-,14-,15+,16+,18-,19+/m0/s1

InChI Key

RKUPDDZLTBYXDN-RSDLCGCGSA-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
Tinospora cordifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Naphthalene
Delta valerolactone
Delta_valerolactone
Cyclohexenone
Pyran
Oxane
Heteroaromatic compound
Furan
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
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

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

15215479

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Krupanidhi S, Abraham Peele K, Venkateswarulu TC, Ayyagari VS, Nazneen Bobby M, John Babu D, Venkata Narayana A, Aishwarya G: Screening of phytochemical compounds of Tinospora cordifolia for their inhibitory activity on SARS-CoV-2: an in silico study. J Biomol Struct Dyn. 2021 Sep;39(15):5799-5803. doi: 10.1080/07391102.2020.1787226. Epub 2020 Jul 6. [PubMed:32627715 ]
Reddi KK, Tetali SD: Dry leaf extracts of Tinospora cordifolia (Willd.) Miers attenuate oxidative stress and inflammatory condition in human monocytic (THP-1) cells. Phytomedicine. 2019 Aug;61:152831. doi: 10.1016/j.phymed.2019.152831. Epub 2019 Jan 10. [PubMed:31035042 ]
LOTUS database [Link]

Showing NP-Card for (2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione (NP0271266)

MOL for NP0271266 ((2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione)

3D MOL for NP0271266 ((2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione)

3D SDF for NP0271266 ((2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione)

3D-SDF for NP0271266 ((2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione)

PDB for NP0271266 ((2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione)

3D PDB for NP0271266 ((2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione)

SMILES for NP0271266 ((2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione)

INCHI for NP0271266 ((2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione)

Structure for NP0271266 ((2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione)

3D Structure for NP0271266 ((2s,4ar,6ar,7r,10as,10bs)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1h,2h,4ah,5h,6h,7h,10ah-naphtho[2,1-c]pyran-4,10-dione)