NP-MRD: Showing NP-Card for (2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate (NP0302006)

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Record Information

Version

2.0

Created at

2022-09-10 15:17:47 UTC

Updated at

2022-09-10 15:17:47 UTC

NP-MRD ID

NP0302006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate

Description

(2E,6Z,10Z)-12-hydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. (2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate is found in Blainvillea acmella. Based on a literature review very few articles have been published on (2E,6Z,10Z)-12-hydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217172D          

 27 26  0  0  1  0            999 V2000
   -0.1914    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3809    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.0809    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 63 62  0  0  0  0  0  0  0  0999 V2000
   -5.7783   -4.7339   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907   -4.1501   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -4.7587    0.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -2.9966   -0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -2.5727    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -1.3676   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.3310   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -2.4395   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -2.0957   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.0275   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.4060   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    0.6096   -2.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    1.5442   -2.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    2.4105   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0486   -0.1315    1.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -0.0994   -0.6215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3176    0.9367   -1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    0.3018    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    0.5890    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    1.7646    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    2.8696    1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    2.0404    3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6885   -4.5332   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309   -5.8415   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8952   -4.3216   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -3.4331    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -2.3257    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -0.3552   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -3.4012   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -2.6626   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -1.9174    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -3.0165   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1297   -0.2800   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -1.7283    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9590   -0.2937   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    1.3974   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508   -0.5142    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750    1.2050    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -0.1896    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    3.0074    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148    2.6014    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    3.8021    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    2.6928    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    2.5109    4.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    1.0996    3.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 27  1  0
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 21  6  1  0
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  1 29  1  0
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 15 43  1  0
 15 44  1  0
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 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
M  END


  Mrv1652309102217172D          

 27 26  0  0  1  0            999 V2000
   -0.1914    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3809    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.0809    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@@H](O)C(\COC(C)=O)=C\CC\C(CO)=C\CC\C(C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O5/c1-17(2)11-12-22(26)21(16-27-19(4)25)10-6-9-20(15-24)8-5-7-18(3)13-14-23/h8,10-11,13,22-24,26H,5-7,9,12,14-16H2,1-4H3/b18-13-,20-8-,21-10+/t22-/m1/s1

> <INCHI_KEY>
ZVSCXXOZLMFHHU-OFFDFJERSA-N

> <FORMULA>
C22H36O5

> <MOLECULAR_WEIGHT>
380.525

> <EXACT_MASS>
380.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.81665145218555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6Z,10Z)-12-hydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate

> <JCHEM_LOGP>
2.470583876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.33634469833718

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.48983353517772

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9451845269006087

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
113.00369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6Z,10Z)-12-hydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.976   6.311   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.644   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.311   6.311   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   7.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.645   8.621   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.978   9.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.978  10.931   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.312  11.701   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.312  13.241   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.646  14.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.978  14.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.645  13.241   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.311  14.011   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.311   9.391   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.311  10.931   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.977   2.461   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.311   1.691   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.644   1.691   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.644   0.151   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.310  -0.619   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.310  -2.159   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.976   0.151   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   10   20                                                       
CONECT   20   19                                                            
CONECT   21    6   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
(2E,6Z,10Z)-12-Hydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₆O₅

Average Mass

380.5250 Da

Monoisotopic Mass

380.25627 Da

IUPAC Name

(2E,6Z,10Z)-12-hydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate

Traditional Name

(2E,6Z,10Z)-12-hydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@@H](O)C(\COC(C)=O)=C\CC\C(CO)=C\CC\C(C)=C/CO

InChI Identifier

InChI=1S/C22H36O5/c1-17(2)11-12-22(26)21(16-27-19(4)25)10-6-9-20(15-24)8-5-7-18(3)13-14-23/h8,10-11,13,22-24,26H,5-7,9,12,14-16H2,1-4H3/b18-13-,20-8-,21-10+/t22-/m1/s1

InChI Key

ZVSCXXOZLMFHHU-OFFDFJERSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Blainvillea acmella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long chain fatty alcohol
Fatty alcohol ester
Fatty alcohol
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.47	ChemAxon
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	113 m³·mol⁻¹	ChemAxon
Polarizability	43.82 Å³	ChemAxon
Number of Rings	0	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

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

163186097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate (NP0302006)

MOL for NP0302006 ((2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate)

3D MOL for NP0302006 ((2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate)

3D SDF for NP0302006 ((2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate)

3D-SDF for NP0302006 ((2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate)

PDB for NP0302006 ((2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate)

3D PDB for NP0302006 ((2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate)

SMILES for NP0302006 ((2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate)

INCHI for NP0302006 ((2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate)

Structure for NP0302006 ((2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate)

3D Structure for NP0302006 ((2e,6z,10z)-12-hydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-6-(hydroxymethyl)-10-methyldodeca-2,6,10-trien-1-yl acetate)