NP-MRD: Showing NP-Card for 4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid (NP0237172)

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Record Information

Version

2.0

Created at

2022-09-06 20:14:18 UTC

Updated at

2022-09-06 20:14:19 UTC

NP-MRD ID

NP0237172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid

Description

4-[16-(3-Carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]Docosa-8,14(20)-dien-4-yl]-2-methylbut-2-enoic acid belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. 4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid is found in Pestalotiopsis microspora. Based on a literature review very few articles have been published on 4-[16-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]Docosa-8,14(20)-dien-4-yl]-2-methylbut-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222142D          

 50 56  0  0  0  0            999 V2000
   10.7291    3.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    3.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3479    3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    3.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107    2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1547    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2626    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1329    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8554    1.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339    1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190    0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    3.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6488    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8109    0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6525   -0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8107    2.6758    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 42 41  1  4  0  0  0
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 43 44  1  0  0  0  0
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 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 35 50  1  0  0  0  0
  8 50  1  0  0  0  0
 26 50  1  0  0  0  0
M  END

     RDKit          3D

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 35 36  1  0
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 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 47  1  0
 45 46  2  0
 40 48  1  0
 48 49  2  0
 50  6  1  0
 48 34  1  0
 24  9  1  0
 50 24  1  0
 40 38  1  0
 14 12  1  0
 35 25  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  1
  8 63  1  0
 12 64  1  1
 15 65  1  0
 15 66  1  0
 16 67  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 21 71  1  0
 25 72  1  1
 27 73  1  1
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  1
 50 94  1  6
 38 86  1  6
 41 87  1  0
 41 88  1  0
 42 89  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
 47 93  1  0
M  END


  Mrv1652309062222142D          

 50 56  0  0  0  0            999 V2000
   10.7291    3.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    3.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3479    3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    3.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107    2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1547    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2626    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1329    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    1.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    1.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339    1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190    0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    3.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700    4.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    5.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485    6.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488    7.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    7.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    4.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    3.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    3.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    1.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    1.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    2.6758    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 35 50  1  0  0  0  0
  8 50  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1OC=C2C(=O)C3OC3(CC=C(C)C(O)=O)C(=O)C22C3OC(CCCCC)C(C12)C1=C3C(=O)C2OC2(CC=C(C)C(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O12/c1-5-7-9-11-21-23-24-25(28(40)32-36(49-32,29(24)41)15-13-18(3)33(42)43)30(48-21)38-20(17-47-22(26(23)38)12-10-8-6-2)27(39)31-37(50-31,35(38)46)16-14-19(4)34(44)45/h13-14,17,21-23,26,30-32H,5-12,15-16H2,1-4H3,(H,42,43)(H,44,45)

> <INCHI_KEY>
DQBVXDMPCDAQGS-UHFFFAOYSA-N

> <FORMULA>
C38H44O12

> <MOLECULAR_WEIGHT>
692.758

> <EXACT_MASS>
692.283276857

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.58967471260584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0^{2,8}.0^{2,12}.0^{4,6}.0^{14,20}.0^{16,18}]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid

> <JCHEM_LOGP>
5.772786605666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1860033774263545

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5839307369172473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7749324894954044

> <JCHEM_POLAR_SURFACE_AREA>
186.4

> <JCHEM_REFRACTIVITY>
176.86380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0^{2,8}.0^{2,12}.0^{4,6}.0^{14,20}.0^{16,18}]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      20.028   7.131   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.509   7.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.449   6.101   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.662   6.646   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.239   5.678   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.527   4.962   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.537   3.718   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.824   3.462   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.706   4.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.349   5.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.882   5.897   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.427   7.412   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.773   4.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.590   5.460   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.089   4.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.290   3.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.069   2.375   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.713   2.724   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.915   1.197   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      19.935   3.662   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.663   3.384   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.130   3.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.597   3.098   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.236   1.400   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.910   6.597   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.111   6.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.024   7.964   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.544   9.532   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.279  10.982   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.784  11.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.784  13.194   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.118  13.963   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.723   8.792   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.564   7.742   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.677   6.143   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.049   6.126   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.689   6.940   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.569   4.640   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.937   3.236   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.469   3.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.284   1.718   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.247   0.507   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.733   0.789   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.220   2.241   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.732  -0.382   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.245  -1.834   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.218  -0.100   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.996   3.728   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.414   2.181   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.980   4.995   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   50                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21   22                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22                                                       
CONECT   22   21   13   23                                                  
CONECT   23   22    9   24                                                  
CONECT   24   23                                                            
CONECT   25   10    6   26                                                  
CONECT   26   25   27   50                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   27   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   50                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38   40                                                       
CONECT   40   39   38   41   48                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   40   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   35    8   26                                             
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Value	Source
4-[16-(3-Carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0,.0,.0,.0,.0,]docosa-8,14(20)-dien-4-yl]-2-methylbut-2-enoate	Generator

Chemical Formula

C₃₈H₄₄O₁₂

Average Mass

692.7580 Da

Monoisotopic Mass

692.28328 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC1OC=C2C(=O)C3OC3(CC=C(C)C(O)=O)C(=O)C22C3OC(CCCCC)C(C12)C1=C3C(=O)C2OC2(CC=C(C)C(O)=O)C1=O

InChI Identifier

InChI=1S/C38H44O12/c1-5-7-9-11-21-23-24-25(28(40)32-36(49-32,29(24)41)15-13-18(3)33(42)43)30(48-21)38-20(17-47-22(26(23)38)12-10-8-6-2)27(39)31-37(50-31,35(38)46)16-14-19(4)34(44)45/h13-14,17,21-23,26,30-32H,5-12,15-16H2,1-4H3,(H,42,43)(H,44,45)

InChI Key

DQBVXDMPCDAQGS-UHFFFAOYSA-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
Pestalotiopsis microspora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Naphthalene
Branched fatty acid
Heterocyclic fatty acid
Cyclohexenone
Oxepane
Pyranone
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Fatty acid
Pyran
Unsaturated fatty acid
Vinylogous ester
Ketone
Oxacycle
Ether
Oxirane
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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

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

72788841

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid (NP0237172)

MOL for NP0237172 (4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0237172 (4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0237172 (4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0237172 (4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid)

PDB for NP0237172 (4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0237172 (4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid)

SMILES for NP0237172 (4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid)

INCHI for NP0237172 (4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid)

Structure for NP0237172 (4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid)

3D Structure for NP0237172 (4-[4-(3-carboxy-3-methylprop-2-en-1-yl)-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0²,⁸.0²,¹².0⁴,⁶.0¹⁴,²⁰.0¹⁶,¹⁸]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid)