NP-MRD: Showing NP-Card for Sarcglabtene J (NP0351339)

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Record Information

Version

2.0

Created at

2025-07-21 07:42:13 UTC

Updated at

2025-09-03 03:35:58 UTC

NP-MRD ID

NP0351339

Natural Product DOI

https://doi.org/10.57994/4360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarcglabtene J

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01252300522D          

 40 46  0  0  1  0            999 V2000
    6.9529   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209   -1.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3147   -1.6339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4897   -1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -2.3466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7904   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7077   -0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2122   -1.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254   -2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776   -2.8252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9134   -3.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686   -3.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627   -3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3537   -3.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656   -4.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0471   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9644   -1.5223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9679   -0.6973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7536   -0.4457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1429    0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2357   -1.1152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6513   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558   -1.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5436   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3881   -1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9004   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803   -2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479   -1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2327   -3.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450   -4.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0528   -3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3852   -4.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8974   -4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5406   -2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2083   -2.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -2.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2037   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486   -2.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736   -3.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 18 29  1  6  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 26 36  2  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  2  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv2104 01252300522D          

 40 46  0  0  1  0            999 V2000
    6.9529   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209   -1.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3147   -1.6339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4897   -1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -2.3466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7904   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7077   -0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2122   -1.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254   -2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776   -2.8252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9134   -3.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686   -3.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627   -3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3537   -3.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656   -4.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0471   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9644   -1.5223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9679   -0.6973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7536   -0.4457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1429    0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2357   -1.1152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6513   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558   -1.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5436   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3881   -1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9004   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803   -2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479   -1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2327   -3.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450   -4.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0528   -3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3852   -4.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8974   -4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5406   -2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2083   -2.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -2.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2037   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486   -2.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736   -3.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 18 29  1  6  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 26 36  2  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  2  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\C)=C1\C=C2[C@](C)([C@@H]3C[C@@H]3[C@]22C[C@@](C)(C(=O)OC)C3=C(O2)[C@H](O)[C@@]2(C)[C@@H]4C[C@@H]4C(C)=C2C3)[C@@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O8/c1-13-15-8-18(15)30(4)17(13)10-21-24(26(30)35)40-32(12-29(21,3)28(37)39-7)20-11-19(20)31(5)22(32)9-16(23(33)25(31)34)14(2)27(36)38-6/h9,15,18-20,25-26,34-35H,8,10-12H2,1-7H3/b16-14-/t15-,18-,19-,20+,25+,26+,29-,30-,31+,32-/m1/s1

> <INCHI_KEY>
CJOCNKRDYHIJFV-HJHSYUDVSA-N

> <FORMULA>
C32H38O8

> <MOLECULAR_WEIGHT>
550.648

> <EXACT_MASS>
550.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.38005784698311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1aR,1bS,2R,2'R,3'S,4Z,4'R,6R,6'S,6aS,11'R)-2,2'-dihydroxy-4-(1-methoxy-1-oxopropan-2-ylidene)-1b,3',7',11'-tetramethyl-3-oxo-1a,1b,2,3,4,6a-hexahydro-1H-14'-oxaspiro[cyclopropa[a]indene-6,13'-tetracyclo[8.4.0.0^{3,8}.0^{4,6}]tetradecane]-1'(10'),7'-diene-11'-carboxylate

> <JCHEM_LOGP>
1.9999110039999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.505985434703836

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.751794434769968

> <JCHEM_PKA_STRONGEST_BASIC>
-3.501485673417958

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
146.9733

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1aR,1bS,2R,2'R,3'S,4Z,4'R,6R,6'S,6aS,11'R)-2,2'-dihydroxy-4-(1-methoxy-1-oxopropan-2-ylidene)-1b,3',7',11'-tetramethyl-3-oxo-1,1a,2,6a-tetrahydro-14'-oxaspiro[cyclopropa[a]indene-6,13'-tetracyclo[8.4.0.0^{3,8}.0^{4,6}]tetradecane]-1'(10'),7'-diene-11'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-23         0                                  
HETATM    1  C   UNK     0      12.979  -1.869   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.292  -3.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.787  -3.050   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.247  -3.043   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.012  -4.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.542  -2.477   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.388  -0.944   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.946  -3.109   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.196  -2.209   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.101  -4.641   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.505  -5.274   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.638  -6.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.608  -6.348   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.090  -5.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.193  -7.005   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.229  -7.841   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.755  -4.374   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.600  -2.842   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.607  -1.302   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.073  -0.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.933   0.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.973  -2.082   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.749  -0.751   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.504  -2.249   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      23.415  -1.007   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.125  -3.659   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.214  -4.901   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.683  -4.733   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.063  -3.324   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.834  -6.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.924  -7.552   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.365  -6.478   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      24.986  -7.887   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.075  -9.129   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      25.276  -5.236   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      24.655  -3.826   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.851  -5.541   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.447  -4.909   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.037  -5.529   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.711  -7.034   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   38                                             
CONECT    3    2    4    5                                                  
CONECT    4    3    5                                                       
CONECT    5    4    3   39                                                  
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   18                                                       
CONECT   10    8   11   37                                                  
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   11   18                                                       
CONECT   18   17    9   19   29                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   19                                                       
CONECT   22   20   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   36                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   22   18                                                  
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   26                                                            
CONECT   37   10   38                                                       
CONECT   38   37    2   39                                                  
CONECT   39   38    5   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₈

Average Mass

550.6480 Da

Monoisotopic Mass

550.25667 Da

IUPAC Name

methyl (1aR,1bS,2R,2'R,3'S,4Z,4'R,6R,6'S,6aS,11'R)-2,2'-dihydroxy-4-(1-methoxy-1-oxopropan-2-ylidene)-1b,3',7',11'-tetramethyl-3-oxo-1a,1b,2,3,4,6a-hexahydro-1H-14'-oxaspiro[cyclopropa[a]indene-6,13'-tetracyclo[8.4.0.0^{3,8}.0^{4,6}]tetradecane]-1'(10'),7'-diene-11'-carboxylate

Traditional Name

methyl (1aR,1bS,2R,2'R,3'S,4Z,4'R,6R,6'S,6aS,11'R)-2,2'-dihydroxy-4-(1-methoxy-1-oxopropan-2-ylidene)-1b,3',7',11'-tetramethyl-3-oxo-1,1a,2,6a-tetrahydro-14'-oxaspiro[cyclopropa[a]indene-6,13'-tetracyclo[8.4.0.0^{3,8}.0^{4,6}]tetradecane]-1'(10'),7'-diene-11'-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C(\C)=C1\C=C2[C@](C)([C@@H]3C[C@@H]3[C@]22C[C@@](C)(C(=O)OC)C3=C(O2)[C@H](O)[C@@]2(C)[C@@H]4C[C@@H]4C(C)=C2C3)[C@@H](O)C1=O

InChI Identifier

InChI=1S/C32H38O8/c1-13-15-8-18(15)30(4)17(13)10-21-24(26(30)35)40-32(12-29(21,3)28(37)39-7)20-11-19(20)31(5)22(32)9-16(23(33)25(31)34)14(2)27(36)38-6/h9,15,18-20,25-26,34-35H,8,10-12H2,1-7H3/b16-14-/t15-,18-,19-,20+,25+,26+,29-,30-,31+,32-/m1/s1

InChI Key

CJOCNKRDYHIJFV-HJHSYUDVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sarcandra Sarcandra glabra		Not Available

Chemical Taxonomy

Classification

Not classified

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	2	ChemAxon
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	146.97 m³·mol⁻¹	ChemAxon
Polarizability	58.38 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sarcglabtene J (NP0351339)

MOL for NP0351339 (Sarcglabtene J)

3D MOL for NP0351339 (Sarcglabtene J)

3D SDF for NP0351339 (Sarcglabtene J)

3D-SDF for NP0351339 (Sarcglabtene J)

PDB for NP0351339 (Sarcglabtene J)

3D PDB for NP0351339 (Sarcglabtene J)

SMILES for NP0351339 (Sarcglabtene J)

INCHI for NP0351339 (Sarcglabtene J)

Structure for NP0351339 (Sarcglabtene J)

3D Structure for NP0351339 (Sarcglabtene J)