NP-MRD: Showing NP-Card for eriocasin B (NP0035630)

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Record Information

Version

2.0

Created at

2021-06-20 19:01:22 UTC

Updated at

2021-06-30 00:06:45 UTC

NP-MRD ID

NP0035630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eriocasin B

Provided By

JEOL Database JEOL Logo

Description

Eriocasin B, (rel)- belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. eriocasin B is found in Isodon eriocalyx. eriocasin B was first documented in 2010 (Li, X. -N., et al.). Based on a literature review very few articles have been published on Eriocasin B, (rel)-.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121013D          

 52 54  0  0  0  0            999 V2000
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   -0.9867    5.5845   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121013D          

 52 54  0  0  0  0            999 V2000
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   -0.8875    0.1575    4.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    2.0129    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    0.9754    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -0.5671   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -0.3185    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -1.3237    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 19 16  1  0  0  0  0
 15 37  1  1  0  0  0
 23  8  1  0  0  0  0
 16 17  1  1  0  0  0
 15 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 16 18  1  0  0  0  0
 11  9  1  0  0  0  0
 23 24  1  6  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
 16 15  1  0  0  0  0
 13 14  1  0  0  0  0
 23 22  1  0  0  0  0
  5  2  1  0  0  0  0
 23 15  1  0  0  0  0
  2  1  2  3  0  0  0
  2  3  1  0  0  0  0
 21 19  1  0  0  0  0
  3 27  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  2  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 19 44  1  1  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 13 35  1  6  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
  5 28  1  6  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 20 45  1  0  0  0  0
 14 36  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)C2=C(C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])=O)C2([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11(10-21)12-5-6-14-13(9-12)16(23)17(24)18-19(2,3)15(22)7-8-20(14,18)4/h10,12,15,17-18,22,24H,1,5-9H2,2-4H3/t12-,15-,17-,18-,20+/m1/s1

> <INCHI_KEY>
KHXPUTCGVCTBNK-IBKORDLPSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.652350074598424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R,4bR,7R,8aS,9S)-7,9-dihydroxy-4b,8,8-trimethyl-10-oxo-1,2,3,4,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]prop-2-enal

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.117018034666667

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.720739995929282

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.095722781355207

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9283306544415657

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
92.57359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eriocasin B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.0714    5.6939    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    5.5845   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    6.6717    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    6.7112   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    4.5104   -1.1458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3513    3.5414   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    2.6366    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    2.0316    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    2.5106   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    3.6807   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    1.8793   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    2.2825   -1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    0.7174    0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4909    0.7892    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.8065    1.4053 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9494   -0.1847    2.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4213    0.1742    2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -1.6624    2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -0.0091    3.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4062   -1.0293    4.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.0311    3.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    1.0201    2.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    0.8462    1.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7608   -0.4085    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    4.9709    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    6.5094    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    7.4512    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    5.0351   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    2.9136   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    4.0770   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.8415    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    3.2117    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    3.2759   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    4.3412   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -0.2149   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    1.0508   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    1.8035    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    1.2511    3.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -0.1413    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -0.3286    3.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -1.7847    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -2.2722    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -2.1132    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761    0.9514    4.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -0.8764    5.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.0308    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    0.1575    4.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    2.0129    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    0.9754    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -0.5671   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -0.3185    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -1.3237    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  9 10  1  0
 10  5  1  0
  5  6  1  0
  6  7  1  0
 19 16  1  0
 15 37  1  1
 23  8  1  0
 16 17  1  1
 15 13  1  0
 11 12  2  0
 13 11  1  0
 16 18  1  0
 11  9  1  0
 23 24  1  6
  8  9  2  0
 19 20  1  0
 16 15  1  0
 13 14  1  0
 23 22  1  0
  5  2  1  0
 23 15  1  0
  2  1  2  3
  2  3  1  0
 21 19  1  0
  3 27  1  0
 21 22  1  0
  3  4  2  0
 21 46  1  0
 21 47  1  0
 19 44  1  1
 22 48  1  0
 22 49  1  0
 13 35  1  6
 10 33  1  0
 10 34  1  0
  5 28  1  6
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 20 45  1  0
 14 36  1  0
  1 25  1  0
  1 26  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.071   5.694   0.725  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.987   5.585  -0.095  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.006   6.672   0.006  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.006   6.711  -0.700  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.237   4.510  -1.146  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.351   3.541  -0.728  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.926   2.637   0.431  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.537   2.032   0.283  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.304   2.511  -0.659  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.005   3.681  -1.564  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.639   1.879  -0.873  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.382   2.283  -1.771  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.069   0.717   0.020  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.491   0.789   0.109  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.398   0.807   1.405  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.949  -0.185   2.520  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.421   0.174   2.882  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.975  -1.662   2.076  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.119  -0.009   3.830  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.406  -1.029   4.786  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.386  -0.031   3.615  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.824   1.020   2.609  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.171   0.846   1.215  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.761  -0.409   0.528  0.00  0.00           C+0
HETATM   25  H   UNK     0       0.881   4.971   0.722  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.178   6.509   1.436  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.809   7.451   0.761  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.566   5.035  -2.054  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.616   2.914  -1.590  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.267   4.077  -0.452  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.675   1.841   0.513  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.964   3.212   1.363  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.187   3.276  -2.570  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.867   4.341  -1.654  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.824  -0.215  -0.496  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.807   1.051  -0.780  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.665   1.804   1.798  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.540   1.251   3.044  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.130  -0.141   2.112  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.752  -0.329   3.798  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.439  -1.785   1.093  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.560  -2.272   2.776  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.983  -2.113   2.043  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.376   0.951   4.297  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.300  -0.876   5.136  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.722  -1.031   3.317  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.888   0.158   4.573  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.580   2.013   3.011  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.918   0.975   2.537  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.352  -0.567  -0.475  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.848  -0.319   0.408  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.603  -1.324   1.095  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    5    1    3                                                  
CONECT    3    2   27    4                                                  
CONECT    4    3                                                            
CONECT    5   10    6    2   28                                             
CONECT    6    5    7   29   30                                             
CONECT    7    8    6   31   32                                             
CONECT    8    7   23    9                                                  
CONECT    9   10   11    8                                                  
CONECT   10    9    5   33   34                                             
CONECT   11   12   13    9                                                  
CONECT   12   11                                                            
CONECT   13   15   11   14   35                                             
CONECT   14   13   36                                                       
CONECT   15   37   13   16   23                                             
CONECT   16   19   17   18   15                                             
CONECT   17   16   38   39   40                                             
CONECT   18   16   41   42   43                                             
CONECT   19   16   20   21   44                                             
CONECT   20   19   45                                                       
CONECT   21   19   22   46   47                                             
CONECT   22   23   21   48   49                                             
CONECT   23    8   24   22   15                                             
CONECT   24   23   50   51   52                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    0.0714    5.6939    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    5.5845   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    6.6717    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    6.7112   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    4.5104   -1.1458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3513    3.5414   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    2.6366    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    2.0316    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    2.5106   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    3.6807   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    1.8793   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    2.2825   -1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    0.7174    0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4909    0.7892    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.8065    1.4053 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9494   -0.1847    2.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4213    0.1742    2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -1.6624    2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -0.0091    3.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4062   -1.0293    4.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.0311    3.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    1.0201    2.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    0.8462    1.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7608   -0.4085    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    4.9709    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    6.5094    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    7.4512    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    5.0351   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    2.9136   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    4.0770   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.8415    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    3.2117    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    3.2759   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    4.3412   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -0.2149   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    1.0508   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    1.8035    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    1.2511    3.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -0.1413    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -0.3286    3.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -1.7847    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -2.2722    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -2.1132    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761    0.9514    4.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -0.8764    5.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.0308    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    0.1575    4.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    2.0129    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    0.9754    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -0.5671   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -0.3185    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -1.3237    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  9 10  1  0
 10  5  1  0
  5  6  1  0
  6  7  1  0
 19 16  1  0
 15 37  1  1
 23  8  1  0
 16 17  1  1
 15 13  1  0
 11 12  2  0
 13 11  1  0
 16 18  1  0
 11  9  1  0
 23 24  1  6
  8  9  2  0
 19 20  1  0
 16 15  1  0
 13 14  1  0
 23 22  1  0
  5  2  1  0
 23 15  1  0
  2  1  2  3
  2  3  1  0
 21 19  1  0
  3 27  1  0
 21 22  1  0
  3  4  2  0
 21 46  1  0
 21 47  1  0
 19 44  1  1
 22 48  1  0
 22 49  1  0
 13 35  1  6
 10 33  1  0
 10 34  1  0
  5 28  1  6
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 20 45  1  0
 14 36  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

2-[(2R,4bR,7R,8aS,9S)-7,9-dihydroxy-4b,8,8-trimethyl-10-oxo-1,2,3,4,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]prop-2-enal

Traditional Name

eriocasin B

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=O)C2=C(C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])=O)C2([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12[H]

InChI Identifier

InChI=1S/C20H28O4/c1-11(10-21)12-5-6-14-13(9-12)16(23)17(24)18-19(2,3)15(22)7-8-20(14,18)4/h10,12,15,17-18,22,24H,1,5-9H2,2-4H3/t12-,15-,17-,18-,20+/m1/s1

InChI Key

KHXPUTCGVCTBNK-IBKORDLPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isodon eriocalyx	JEOL database	Li, X. -N., et al, J. Nat. Prod. 73, 1803 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Cyclohexenone
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Secondary alcohol
Ketone
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

diterpenoid (CHEBI:70356 )

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	2.35	ALOGPS
logP	2.12	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.1	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.57 m³·mol⁻¹	ChemAxon
Polarizability	36.65 Å³	ChemAxon
Number of Rings	3	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

26375524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50901031

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, X. -N., et al. (2010). Li, X. -N., et al, J. Nat. Prod. 73, 1803 (2010). J. Nat. Prod..

Showing NP-Card for eriocasin B (NP0035630)

MOL for NP0035630 (eriocasin B)

3D MOL for NP0035630 (eriocasin B)

3D SDF for NP0035630 (eriocasin B)

3D-SDF for NP0035630 (eriocasin B)

PDB for NP0035630 (eriocasin B)

3D PDB for NP0035630 (eriocasin B)

SMILES for NP0035630 (eriocasin B)

INCHI for NP0035630 (eriocasin B)

Structure for NP0035630 (eriocasin B)

3D Structure for NP0035630 (eriocasin B)