NP-MRD: Showing NP-Card for cyanthiwigin AB (NP0038982)

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Record Information

Version

2.0

Created at

2021-06-20 21:32:21 UTC

Updated at

2021-06-30 00:12:04 UTC

NP-MRD ID

NP0038982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cyanthiwigin AB

Provided By

JEOL Database JEOL Logo

Description

Cyanthiwigin AB belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. cyanthiwigin AB is found in Myrmekioderma rea and Myrmekioderma styx. cyanthiwigin AB was first documented in 2003 (Peng, J., et al.). Based on a literature review very few articles have been published on Cyanthiwigin AB.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123323D          

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     RDKit          3D

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  Mrv1652306202123323D          

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   -1.8358    5.4456    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    6.1476   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    7.2200   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    7.2499   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    5.1728   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    4.3659    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    3.0240   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    3.5839   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    2.0915    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.9795   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10  8  1  0  0  0  0
  8  6  1  0  0  0  0
  6  5  1  0  0  0  0
 18 17  1  0  0  0  0
  5  4  2  0  0  0  0
 22 52  1  1  0  0  0
  4 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23  8  1  0  0  0  0
 18 19  1  6  0  0  0
 13 14  1  6  0  0  0
 22 13  1  0  0  0  0
 16 44  1  6  0  0  0
 22 23  1  0  0  0  0
 23 53  1  6  0  0  0
 13 15  1  0  0  0  0
  8  9  1  6  0  0  0
 13 12  1  0  0  0  0
  6  7  2  0  0  0  0
 22 21  1  0  0  0  0
  4  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 12 10  1  0  0  0  0
  2  3  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 10 35  1  6  0  0  0
  5 31  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 11 36  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  2 27  1  6  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038982

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-11(2)12-8-14(21)20(5)15(22)9-18(3)10-16-19(4,23-16)7-6-13(18)17(12)20/h8,11,13,15-17,22H,6-7,9-10H2,1-5H3/t13-,15+,16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
ZNNGULCYBYWDFE-UIUSIFNCSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21591656397453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-(propan-2-yl)-12-oxatetracyclo[7.6.0.0^{2,6}.0^{11,13}]pentadec-3-en-5-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.321741671

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.752282413522614

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.493700528020586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0196071621454594

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
90.44289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-3-isopropyl-6,9,13-trimethyl-12-oxatetracyclo[7.6.0.0^{2,6}.0^{11,13}]pentadec-3-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.2198   -0.5466   -3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    0.6481   -2.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6321    1.1676   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    0.2851   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -0.5896   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -0.8493    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -1.4441    1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -0.3453    0.2761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9665   -1.4742   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    0.0147    1.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6742   -1.0413    2.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    1.2961    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    2.5170    1.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2280    2.7710    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    3.7184    2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    5.0633    1.4697 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2501    5.9769    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    5.5282    0.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3755    6.5952   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    4.6268   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    3.3568   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    2.2045    0.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1474    0.8368   -0.5711 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8113   -1.3802   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.2600   -4.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -0.9110   -3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    1.4350   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    1.5192   -2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    0.3881   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    2.0066   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -1.1339   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -2.3523   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   -1.1343   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -1.8191   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    0.1375    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -1.3224    2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    1.4888    2.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.1474    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    2.8784    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    1.9583   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    3.6812   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    3.6870    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    3.6119    2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358    5.4456    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    6.1476   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    7.2200   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    7.2499   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    5.1728   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    4.3659    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    3.0240   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    3.5839   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    2.0915    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.9795   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 18  1  0
 18 16  1  0
 16 17  1  0
 10  8  1  0
  8  6  1  0
  6  5  1  0
 18 17  1  0
  5  4  2  0
 22 52  1  1
  4 23  1  0
 10 11  1  0
 23  8  1  0
 18 19  1  6
 13 14  1  6
 22 13  1  0
 16 44  1  6
 22 23  1  0
 23 53  1  6
 13 15  1  0
  8  9  1  6
 13 12  1  0
  6  7  2  0
 22 21  1  0
  4  2  1  0
 15 16  1  0
  2  1  1  0
 12 10  1  0
  2  3  1  0
 12 37  1  0
 12 38  1  0
 10 35  1  6
  5 31  1  0
 15 42  1  0
 15 43  1  0
 21 50  1  0
 21 51  1  0
 20 48  1  0
 20 49  1  0
 11 36  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
  2 27  1  6
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  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       2.220  -0.547  -3.216  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.208   0.648  -2.257  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.632   1.168  -2.043  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.529   0.285  -0.958  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.010  -0.590  -0.059  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.895  -0.849   0.864  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.025  -1.444   1.923  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.406  -0.345   0.276  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.967  -1.474  -0.622  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.458   0.015   1.323  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.674  -1.041   2.260  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.153   1.296   2.075  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.942   2.517   1.141  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.228   2.771   0.319  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.670   3.718   2.099  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.824   5.063   1.470  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.250   5.977   1.728  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.095   5.528   0.372  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.376   6.595  -0.566  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.193   4.627  -0.097  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.658   3.357  -0.762  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.289   2.204   0.216  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.147   0.837  -0.571  0.00  0.00           C+0
HETATM   24  H   UNK     0       2.811  -1.380  -2.822  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.650  -0.260  -4.182  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.203  -0.911  -3.402  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.631   1.435  -2.754  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.057   1.519  -2.989  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.296   0.388  -1.652  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.648   2.007  -1.339  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.937  -1.134  -0.045  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.243  -2.352  -0.027  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.859  -1.134  -1.159  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.245  -1.819  -1.371  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.425   0.138   0.822  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.800  -1.322   2.605  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.977   1.489   2.777  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.270   1.147   2.712  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.096   2.878   0.980  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.443   1.958  -0.381  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.165   3.681  -0.284  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.376   3.687   2.939  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.326   3.612   2.551  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.836   5.446   1.515  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.788   6.148  -1.475  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.155   7.220  -0.116  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.455   7.250  -0.850  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.804   5.173  -0.826  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.876   4.366   0.722  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.468   3.024  -1.410  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.183   3.584  -1.426  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.154   2.091   0.888  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.476   0.980  -1.462  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3   27                                             
CONECT    3    2   28   29   30                                             
CONECT    4    5   23    2                                                  
CONECT    5    6    4   31                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8   10    6   23    9                                             
CONECT    9    8   32   33   34                                             
CONECT   10    8   11   12   35                                             
CONECT   11   10   36                                                       
CONECT   12   13   10   37   38                                             
CONECT   13   14   22   15   12                                             
CONECT   14   13   39   40   41                                             
CONECT   15   13   16   42   43                                             
CONECT   16   18   17   44   15                                             
CONECT   17   16   18                                                       
CONECT   18   20   16   17   19                                             
CONECT   19   18   45   46   47                                             
CONECT   20   21   18   48   49                                             
CONECT   21   20   22   50   51                                             
CONECT   22   52   13   23   21                                             
CONECT   23    4    8   22   53                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

RDKit          3D

53 56  0  0  0  0  0  0  0  0999 V2000
    2.2198   -0.5466   -3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9424    2.5170    1.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2280    2.7710    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    3.7184    2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2501    5.9769    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    5.5282    0.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3755    6.5952   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    4.6268   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    3.3568   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    2.2045    0.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1474    0.8368   -0.5711 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8113   -1.3802   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.2600   -4.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -0.9110   -3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    1.4350   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    1.5192   -2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    0.3881   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9373   -1.1339   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -2.3523   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7996   -1.3224    2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    1.4888    2.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.1474    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    2.8784    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    1.9583   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    3.6812   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8358    5.4456    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8042    5.1728   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    4.3659    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    3.0240   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1539    2.0915    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.9795   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
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  9 33  1  0
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  2 27  1  6
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  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

(1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-(propan-2-yl)-12-oxatetracyclo[7.6.0.0^{2,6}.0^{11,13}]pentadec-3-en-5-one

Traditional Name

(1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-3-isopropyl-6,9,13-trimethyl-12-oxatetracyclo[7.6.0.0^{2,6}.0^{11,13}]pentadec-3-en-5-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H30O3/c1-11(2)12-8-14(21)20(5)15(22)9-18(3)10-16-19(4,23-16)7-6-13(18)17(12)20/h8,11,13,15-17,22H,6-7,9-10H2,1-5H3/t13-,15+,16-,17-,18+,19+,20+/m1/s1

InChI Key

ZNNGULCYBYWDFE-UIUSIFNCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Myrmekioderma rea	LOTUS Database	35616633
Myrmekioderma styx	JEOL database	Peng, J., et al, Org. Lett. 5, 4575 (2003)

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

Diterpenoid
Cyclic alcohol
Ketone
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.28	ALOGPS
logP	3.32	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.44 m³·mol⁻¹	ChemAxon
Polarizability	36.22 Å³	ChemAxon
Number of Rings	4	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

9590784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11415897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Peng, J., et al. (2003). Peng, J., et al, Org. Lett. 5, 4575 (2003). Org. Lett..

Showing NP-Card for cyanthiwigin AB (NP0038982)

MOL for NP0038982 (cyanthiwigin AB)

3D MOL for NP0038982 (cyanthiwigin AB)

3D SDF for NP0038982 (cyanthiwigin AB)

3D-SDF for NP0038982 (cyanthiwigin AB)

PDB for NP0038982 (cyanthiwigin AB)

3D PDB for NP0038982 (cyanthiwigin AB)

SMILES for NP0038982 (cyanthiwigin AB)

INCHI for NP0038982 (cyanthiwigin AB)

Structure for NP0038982 (cyanthiwigin AB)

3D Structure for NP0038982 (cyanthiwigin AB)