NP-MRD: Showing NP-Card for triantaspirol A (NP0333600)

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Record Information

Version

2.0

Created at

2024-07-12 04:45:13 UTC

Updated at

2024-09-16 10:46:34 UTC

NP-MRD ID

NP0333600

Natural Product DOI

https://doi.org/10.57994/3079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triantaspirol A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03262307192D          

 42 49  0  0  1  0            999 V2000
    7.5354    1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    0.7047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7165    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048   -0.9703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7867   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950   -0.7461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8898   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803    0.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5436   -1.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    0.2443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6260    0.9921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8139    0.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6932    1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070   -0.1694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3499    0.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.5062    0.0000 H   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  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  6  0  0  0
 12  7  1  0  0  0  0
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 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  1  0  0  0
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  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 39  2  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 16 42  1  6  0  0  0
M  END


  Mrv2104 03262307192D          

 42 49  0  0  1  0            999 V2000
    7.5354    1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    0.7047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7165    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048   -0.9703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7867   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950   -0.7461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8898   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803    0.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5436   -1.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    0.2443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6260    0.9921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8139    0.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6932    1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070   -0.1694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3499    0.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.5062    0.0000 H   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  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  6  0  0  0
 12  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 39  2  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 16 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0333600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC2=CC=C(O)C3=C2C(=O)CCC32OC3=CC=CC4=CC=CC(O2)=C34)[C@@]2(O)C=C[C@@H](C)[C@]3([H])[C@@]2([H])OC(=O)[C@]13O

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O9/c1-14-10-12-28(34)25-23(14)30(35,27(33)37-25)26(28)36-18-9-8-17(32)24-22(18)16(31)11-13-29(24)38-19-6-2-4-15-5-3-7-20(39-29)21(15)19/h2-10,12,14,23,25-26,32,34-35H,11,13H2,1H3/t14-,23+,25-,26-,28-,30-/m1/s1

> <INCHI_KEY>
MGDUFIBNQSGUAJ-KDVZCCMQSA-N

> <FORMULA>
C30H24O9

> <MOLECULAR_WEIGHT>
528.513

> <EXACT_MASS>
528.142032353

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.83438921197644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(1R,2R,3R,6R,7R,8R)-6,8-dihydroxy-3-methyl-9-oxo-10-oxatricyclo[4.4.0.0^{2,8}]dec-4-en-7-yl]oxy}-8-hydroxy-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaen-4-one

> <JCHEM_LOGP>
3.182725926333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.052831897439773

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.635129002536749

> <JCHEM_PKA_STRONGEST_BASIC>
-3.951789859776563

> <JCHEM_POLAR_SURFACE_AREA>
131.75000000000003

> <JCHEM_REFRACTIVITY>
135.1499

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(1R,2R,3R,6R,7R,8R)-6,8-dihydroxy-3-methyl-9-oxo-10-oxatricyclo[4.4.0.0^{2,8}]dec-4-en-7-yl]oxy}-8-hydroxy-2,3-dihydro-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-23         0                                  
HETATM    1  C   UNK     0      14.066   2.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.995   1.316   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.537   0.628   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.284  -0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.636  -1.811   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.535  -3.061   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.111  -1.393   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.594  -1.525   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.542   0.072   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.697   1.091   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0      15.948  -2.685   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      15.452   0.456   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      16.102   1.852   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      14.586   0.384   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.361   1.907   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.266  -0.316   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.853   0.296   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.617  -0.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.793  -2.152   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.557  -3.070   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.144  -2.458   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.907  -3.376   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.967  -0.928   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.554  -0.316   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.140   0.296   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.904  -0.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.081  -2.152   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.494  -2.764   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.730  -1.846   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.670  -4.294   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.434  -5.212   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.021  -4.600   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.844  -3.070   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.431  -2.458   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.254  -0.928   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.491  -0.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.377   1.214   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.614   2.132   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.203  -0.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.027   1.520   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.263   2.438   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0      14.672  -0.945   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   16                                             
CONECT    6    5                                                            
CONECT    7    5    8   11   12                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    7    2   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    9   15   16                                             
CONECT   15   14                                                            
CONECT   16   14    5   17   42                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   39                                                  
CONECT   24   23   25   29   37                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   26                                                       
CONECT   37   24   38                                                       
CONECT   38   37   40                                                       
CONECT   39   23   18   40                                                  
CONECT   40   39   38   41                                                  
CONECT   41   40                                                            
CONECT   42   16                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₄O₉

Average Mass

528.5130 Da

Monoisotopic Mass

528.14203 Da

IUPAC Name

5-{[(1R,2R,3R,6R,7R,8R)-6,8-dihydroxy-3-methyl-9-oxo-10-oxatricyclo[4.4.0.0^{2,8}]dec-4-en-7-yl]oxy}-8-hydroxy-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaen-4-one

Traditional Name

5-{[(1R,2R,3R,6R,7R,8R)-6,8-dihydroxy-3-methyl-9-oxo-10-oxatricyclo[4.4.0.0^{2,8}]dec-4-en-7-yl]oxy}-8-hydroxy-2,3-dihydro-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaen-4-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC=C(O)C3=C2C(=O)CCC32OC3=CC=CC4=CC=CC(O2)=C34)[C@@]2(O)C=C[C@@H](C)[C@]3([H])[C@@]2([H])OC(=O)[C@]13O

InChI Identifier

InChI=1S/C30H24O9/c1-14-10-12-28(34)25-23(14)30(35,27(33)37-25)26(28)36-18-9-8-17(32)24-22(18)16(31)11-13-29(24)38-19-6-2-4-15-5-3-7-20(39-29)21(15)19/h2-10,12,14,23,25-26,32,34-35H,11,13H2,1H3/t14-,23+,25-,26-,28-,30-/m1/s1

InChI Key

MGDUFIBNQSGUAJ-KDVZCCMQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C6D6, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C6D6, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	3.18	ChemAxon
pKa (Strongest Acidic)	8.64	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.15 m³·mol⁻¹	ChemAxon
Polarizability	52.83 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

Not Available

Showing NP-Card for triantaspirol A (NP0333600)

MOL for NP0333600 (triantaspirol A)

3D MOL for NP0333600 (triantaspirol A)

3D SDF for NP0333600 (triantaspirol A)

3D-SDF for NP0333600 (triantaspirol A)

PDB for NP0333600 (triantaspirol A)

3D PDB for NP0333600 (triantaspirol A)

SMILES for NP0333600 (triantaspirol A)

INCHI for NP0333600 (triantaspirol A)

Structure for NP0333600 (triantaspirol A)

3D Structure for NP0333600 (triantaspirol A)