NP-MRD: Showing NP-Card for (1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid (NP0196840)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 14:59:34 UTC

Updated at

2022-09-04 14:59:34 UTC

NP-MRD ID

NP0196840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid

Description

CHEMBL3590334 belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. (1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid is found in Callicarpa macrophylla. Based on a literature review very few articles have been published on CHEMBL3590334.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216592D          

 25 28  0  0  1  0            999 V2000
   -1.2404    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.0761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5118    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    1.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5953    1.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    0.3489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9455    0.2192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9317    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -0.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.2919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1750   -0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -0.3706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0871   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    5.3171   -0.9938   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    0.1812    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    0.7441    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -0.1158   -0.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2054    1.1791    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    0.9804    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    2.1372    0.1658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3991    2.4769   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    1.6143    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    0.4990   -0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2624    0.3117    0.1176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6783    0.3808    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    1.5188   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924    2.3335    0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    1.7641   -1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.8786   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -2.0576   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -1.7159   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -0.7233    0.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1634   -1.3983    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.4396    0.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0464   -0.9967   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.6638   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -1.0942    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.9613    0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678   -0.6428    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931   -1.7350    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483   -1.4347   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    0.9799   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -0.1041    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970    1.3254    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    1.4132    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    2.1369    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    2.9906    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    3.3964   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    2.4024    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    1.2480    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.8454   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.2300    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -0.5328    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    0.5490    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    2.0733   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -1.1991   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -0.6121   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.6625   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -2.7858    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -2.6752   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -1.2705   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.6926    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -0.7944    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -2.3409    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -2.0985   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -0.6075   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    0.0568   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -1.5409   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4 23  1  0
 23 22  1  0
 22 21  1  0
 21 24  1  1
 24 25  1  0
 21  6  1  0
  6  5  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 11 13  1  6
 13 15  1  0
 13 14  2  0
 25  4  1  0
 19 10  1  0
  5  4  1  0
 19 21  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
 23 54  1  0
 23 55  1  0
 22 52  1  0
 22 53  1  0
  5 33  1  0
  7 34  1  1
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  6
 12 39  1  0
 12 40  1  0
 12 41  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 15 42  1  0
M  END


  Mrv1652309042216592D          

 25 28  0  0  1  0            999 V2000
   -1.2404    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.0761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5118    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    1.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5953    1.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    0.3489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9455    0.2192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9317    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -0.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.2919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1750   -0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -0.3706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0871   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@]12CC[C@@]3(OO1)C(=C2)[C@@H](O)C[C@@H]1[C@](C)(CCC[C@@]31C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-12(2)19-8-9-20(25-24-19)13(11-19)14(21)10-15-17(3,16(22)23)6-5-7-18(15,20)4/h11-12,14-15,21H,5-10H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19-,20+/m0/s1

> <INCHI_KEY>
NVIRVAAOVXZOTN-LUGRNRNJSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.47412365256449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6S,7S,9S,12R)-9-hydroxy-2,6-dimethyl-12-(propan-2-yl)-13,14-dioxatetracyclo[10.2.2.0^{1,10}.0^{2,7}]hexadec-10-ene-6-carboxylic acid

> <JCHEM_LOGP>
3.3884683033333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.508263859073661

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1969079386055865

> <JCHEM_PKA_STRONGEST_BASIC>
-3.014561361876016

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
92.2761

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7S,9S,12R)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0^{1,10}.0^{2,7}]hexadec-10-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.315   1.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.819   0.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.834  -0.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.309   0.142   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.955   1.357   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.624   0.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.620   2.155   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.978   3.554   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.206   2.101   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.844   0.651   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.365   0.409   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.339   1.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.877   0.702   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.379   2.158   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.886  -0.461   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.916  -1.029   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.946  -2.225   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.425  -1.983   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.874  -0.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.060  -1.852   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.266  -0.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.029  -1.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.390  -1.449   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.866  -0.899   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.017   0.154   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   23   25                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   10   20   21                                             
CONECT   20   19                                                            
CONECT   21   19    6   22   24                                             
CONECT   22   21   23                                                       
CONECT   23   22    4                                                       
CONECT   24   21   25                                                       
CONECT   25   24    4                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₅

Average Mass

350.4550 Da

Monoisotopic Mass

350.20932 Da

IUPAC Name

(1S,2R,6S,7S,9S,12R)-9-hydroxy-2,6-dimethyl-12-(propan-2-yl)-13,14-dioxatetracyclo[10.2.2.0^{1,10}.0^{2,7}]hexadec-10-ene-6-carboxylic acid

Traditional Name

(1S,2R,6S,7S,9S,12R)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0^{1,10}.0^{2,7}]hexadec-10-ene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@]12CC[C@@]3(OO1)C(=C2)[C@@H](O)C[C@@H]1[C@](C)(CCC[C@@]31C)C(O)=O

InChI Identifier

InChI=1S/C20H30O5/c1-12(2)19-8-9-20(25-24-19)13(11-19)14(21)10-15-17(3,16(22)23)6-5-7-18(15,20)4/h11-12,14-15,21H,5-10H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19-,20+/m0/s1

InChI Key

NVIRVAAOVXZOTN-LUGRNRNJSA-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
Callicarpa macrophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Ortho-dioxane
Cyclic alcohol
Dialkyl peroxide
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.39	ChemAxon
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.28 m³·mol⁻¹	ChemAxon
Polarizability	38.47 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

59003691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122181509

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid (NP0196840)

MOL for NP0196840 ((1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid)

3D MOL for NP0196840 ((1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid)

3D SDF for NP0196840 ((1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid)

3D-SDF for NP0196840 ((1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid)

PDB for NP0196840 ((1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid)

3D PDB for NP0196840 ((1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid)

SMILES for NP0196840 ((1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid)

INCHI for NP0196840 ((1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid)

Structure for NP0196840 ((1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid)

3D Structure for NP0196840 ((1s,2r,6s,7s,9s,12r)-9-hydroxy-12-isopropyl-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadec-10-ene-6-carboxylic acid)