NP-MRD: Showing NP-Card for 4-Deacetylneosolaniol (NP0084640)

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Record Information

Version

2.0

Created at

2022-04-29 05:19:21 UTC

Updated at

2022-04-29 05:19:22 UTC

NP-MRD ID

NP0084640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-Deacetylneosolaniol

Description

4-Deacetylneosolaniol is found in Fusarium heterosporum. Based on a literature review very few articles have been published on [(2'R,4'S,7'R,9'R,10'R,11'S)-4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]Dodecan]-5'-en-2'-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207192D          

 26 29  0  0  1  0            999 V2000
    5.6625    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.2874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6885    0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    1.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6245    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -0.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6300    0.3979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8162    0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    1.1898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2480    1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -0.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -0.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    2.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    3.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.3356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3919    1.8597    0.0000 O   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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 12 17  1  1  0  0  0
 12 18  1  0  0  0  0
  4 18  1  0  0  0  0
  6 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.5962    3.2962   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    2.5551   -1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    2.6477   -2.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    1.7170   -0.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    1.0078   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    0.1612   -0.0941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5182    1.1003    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    1.0862    1.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3619    2.1494    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    1.3099   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    2.3297   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.4843   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -0.4960   -0.7596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8189   -1.4912   -0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -2.4406    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0028   -2.9716   -0.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6060   -3.2192   -1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -1.9201   -0.6600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3453   -2.4799   -0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -0.9217    0.4183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0115   -0.5060    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -1.7677    1.3874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6527   -2.4637    2.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.3706    2.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    3.7359   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642    4.1382   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    2.6005   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    1.7284   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    0.4633   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    2.1613    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.8360    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.1610    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    1.9136    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    3.1363    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787    1.9342   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.8199   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.5640   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.8993   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -3.2488    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -3.8968   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -4.1861   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -1.4840   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -3.1799   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.4142    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -0.2435    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.2845    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -2.2772    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -3.4441    2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  8  1  0
  8  9  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  6
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 20  1  0
 20 21  1  1
 20 18  1  0
 18 19  1  0
 18 16  1  0
 16 17  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 16 15  1  0
 22 24  1  1
 22 15  1  0
  6 13  1  0
 15 39  1  1
 13 38  1  6
 12 37  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
  8 32  1  1
  9 33  1  0
  7 30  1  0
  7 31  1  0
  5 28  1  0
  5 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 18 42  1  6
 19 43  1  0
 16 40  1  1
 17 41  1  0
 23 47  1  0
 23 48  1  0
M  END


  Mrv1652304292207192D          

 26 29  0  0  1  0            999 V2000
    5.6625    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.2874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6885    0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    1.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6245    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -0.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6300    0.3979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8162    0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    1.1898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2480    1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -0.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -0.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    2.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    3.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.3356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3919    1.8597    0.0000 O   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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 12 17  1  1  0  0  0
 12 18  1  0  0  0  0
  4 18  1  0  0  0  0
  6 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0084640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12O[C@]3([H])C=C(C)[C@@H](O)C[C@]3(COC(C)=O)C(C)([C@H](O)[C@H]1O)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15?,16+,17?/m0/s1

> <INCHI_KEY>
FCLYQYOJLQDQNA-AOZGOXNNSA-N

> <FORMULA>
C17H24O7

> <MOLECULAR_WEIGHT>
340.372

> <EXACT_MASS>
340.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97894561487016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2'R,4'S,7'R,9'R,10'R,11'S)-4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-yl]methyl acetate

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.2949368719999996

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.25307245017084

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.965110190994157

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9800228998438483

> <JCHEM_POLAR_SURFACE_AREA>
108.75000000000001

> <JCHEM_REFRACTIVITY>
81.4637

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'R,4'S,7'R,9'R,10'R,11'S)-4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      10.570   0.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.128   0.974   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.939  -0.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.497   0.536   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       5.019   0.968   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       6.244   2.056   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.899   2.805   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.991   4.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.999   1.266   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.503   0.900   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.935   2.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.929  -0.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.043   0.743   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.524   0.490   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.474   2.221   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.330   3.251   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       3.180  -1.862   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0       5.467  -0.608   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.106   3.589   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.365   4.476   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.227   6.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.486   6.897   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.829   6.657   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.434   3.034   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.875   2.493   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.065   3.471   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   18                                             
CONECT    5    4                                                            
CONECT    6    4    7   19   24                                             
CONECT    7    6    8    9   15                                             
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9   11                                                       
CONECT   11   10    9                                                       
CONECT   12    9   13   17   18                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7   16                                                  
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   12    4                                                       
CONECT   19    6   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    6   25                                                       
CONECT   25   24    2   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
[(2'r,4's,7'r,9'r,10'r,11's)-4',10',11'-Trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0,]dodecan]-5'-en-2'-yl]methyl acetic acid	Generator

Chemical Formula

C₁₇H₂₄O₇

Average Mass

340.3720 Da

Monoisotopic Mass

340.15220 Da

IUPAC Name

[(2'R,4'S,7'R,9'R,10'R,11'S)-4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-yl]methyl acetate

Traditional Name

(2'R,4'S,7'R,9'R,10'R,11'S)-4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]12O[C@]3([H])C=C(C)[C@@H](O)C[C@]3(COC(C)=O)C(C)([C@H](O)[C@H]1O)C21CO1

InChI Identifier

InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15?,16+,17?/m0/s1

InChI Key

FCLYQYOJLQDQNA-AOZGOXNNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Fusarium heterosporum	Fungi	KNApSAcK

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	-0.37	ALOGPS
logP	-1.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.46 m³·mol⁻¹	ChemAxon
Polarizability	33.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

163191503

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

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MOL for NP0084640 (4-Deacetylneosolaniol)

3D MOL for NP0084640 (4-Deacetylneosolaniol)

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3D-SDF for NP0084640 (4-Deacetylneosolaniol)

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3D PDB for NP0084640 (4-Deacetylneosolaniol)

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INCHI for NP0084640 (4-Deacetylneosolaniol)

Structure for NP0084640 (4-Deacetylneosolaniol)

3D Structure for NP0084640 (4-Deacetylneosolaniol)