NP-MRD: Showing NP-Card for (1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid (NP0285644)

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Record Information

Version

2.0

Created at

2022-09-09 13:54:19 UTC

Updated at

2022-09-09 13:54:19 UTC

NP-MRD ID

NP0285644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid

Description

Juncin N belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid is found in Junceella juncea. Based on a literature review very few articles have been published on Juncin N.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215542D          

 43 46  0  0  1  0            999 V2000
    0.1858   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    0.1101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0356   -0.1122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5719    1.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    2.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    2.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2799    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    1.2420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0771    0.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0476   -0.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1993   -1.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -2.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4369   -0.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444   -1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -1.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4791    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    0.9245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2253    0.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.2835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0267    2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    3.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    1.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6080    1.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4645    2.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    3.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
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 19 20  1  1  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
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 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 35 37  1  0  0  0  0
 38 33  1  1  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.8715    3.8652   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948    2.5906   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    1.9890   -0.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6554    2.3644   -1.2172 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    0.5131    0.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4170   -0.0207   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069   -0.9249   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -1.6959   -1.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.8232   -1.9110 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1436   -0.0041   -3.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -0.2116   -0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2500    0.5032   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    1.6837   -1.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1102    1.5517    0.2564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3404    2.8908    0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1398   -1.2002   -0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -0.7751   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264   -0.5759   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122   -0.5170    0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1839   -3.5871    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -2.7657   -0.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3518   -4.2183   -0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9450    0.2876    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 53  1  1
 17 54  1  0
 17 55  1  0
 17 56  1  0
 37 73  1  0
M  END


  Mrv1652309092215542D          

 43 46  0  0  1  0            999 V2000
    0.1858   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6206   -1.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4791    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    0.9245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2253    0.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.2835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0267    2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    3.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    1.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6080    1.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4645    2.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    3.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 33  1  1  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0285644

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H35ClO14/c1-10-17(29)21-28(11(2)24(34)42-21)23(41-15(6)33)20-26(7,16(38-12(3)30)8-9-27(20,37)25(35)36)22(40-14(5)32)19(18(10)43-28)39-13(4)31/h11,16-23,37H,1,8-9H2,2-7H3,(H,35,36)/t11-,16-,17-,18+,19+,20+,21-,22-,23-,26-,27+,28-/m0/s1

> <INCHI_KEY>
QFDCUYXRJLKKAC-PNLYEBLWSA-N

> <FORMULA>
C28H35ClO14

> <MOLECULAR_WEIGHT>
631.02

> <EXACT_MASS>
630.1715335

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.81360513088664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4R,7S,8R,9R,10R,11R,13S,14R,17R)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane-4-carboxylic acid

> <JCHEM_LOGP>
0.3394545176666673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.583590370219774

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7162756132866748

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0797504472509365

> <JCHEM_POLAR_SURFACE_AREA>
198.25999999999996

> <JCHEM_REFRACTIVITY>
138.0291

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,7S,8R,9R,10R,11R,13S,14R,17R)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.347  -2.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.719  -0.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.450   0.206   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -1.933  -0.210   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       0.006   1.737   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.067   2.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.297   4.186   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.931   5.589   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.225   3.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.522   5.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.546   2.318   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.010   0.983   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.253  -0.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.822  -0.774   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.105  -2.288   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.936  -3.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.219  -4.804   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.484  -2.778   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.152   0.068   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.416  -0.812   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.286  -2.346   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.550  -3.226   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.892  -3.001   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.479   1.604   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.494   0.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.014   1.726   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.887   0.457   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.422   0.579   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.084   1.970   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.296  -0.689   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.676   3.116   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.803   4.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.268   4.263   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.783   4.673   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.414   5.796   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.815   6.435   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.159   6.689   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.606   2.872   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.002   3.124   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.734   4.640   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.286   5.167   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.020   5.982   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.019   6.683   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12   39                                             
CONECT   12   11   13                                                       
CONECT   13   12    2   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26   38                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   38                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   24   39                                                  
CONECT   39   38   11   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅ClO₁₄

Average Mass

631.0200 Da

Monoisotopic Mass

630.17153 Da

IUPAC Name

(1R,2S,3S,4R,7S,8R,9R,10R,11R,13S,14R,17R)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H35ClO14/c1-10-17(29)21-28(11(2)24(34)42-21)23(41-15(6)33)20-26(7,16(38-12(3)30)8-9-27(20,37)25(35)36)22(40-14(5)32)19(18(10)43-28)39-13(4)31/h11,16-23,37H,1,8-9H2,2-7H3,(H,35,36)/t11-,16-,17-,18+,19+,20+,21-,22-,23-,26-,27+,28-/m0/s1

InChI Key

QFDCUYXRJLKKAC-PNLYEBLWSA-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
Junceella juncea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Furopyran
Alpha-hydroxy acid
Gamma butyrolactone
Hydroxy acid
Oxane
Pyran
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Furan
Carboxylic acid ester
Lactone
Ether
Dialkyl ether
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Alkyl chloride
Organic oxide
Organic oxygen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alkyl halide
Alcohol
Organohalogen compound
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	0.34	ChemAxon
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	198.26 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	138.03 m³·mol⁻¹	ChemAxon
Polarizability	58.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10207658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11479169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid (NP0285644)

MOL for NP0285644 ((1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid)

3D MOL for NP0285644 ((1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid)

3D SDF for NP0285644 ((1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid)

3D-SDF for NP0285644 ((1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid)

PDB for NP0285644 ((1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid)

3D PDB for NP0285644 ((1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid)

SMILES for NP0285644 ((1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid)

INCHI for NP0285644 ((1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid)

Structure for NP0285644 ((1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid)

3D Structure for NP0285644 ((1r,2s,3s,4r,7s,8r,9r,10r,11r,13s,14r,17r)-2,7,9,10-tetrakis(acetyloxy)-13-chloro-4-hydroxy-8,17-dimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane-4-carboxylic acid)