NP-MRD: Showing NP-Card for 21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate (NP0174232)

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Record Information

Version

2.0

Created at

2022-09-03 11:27:23 UTC

Updated at

2022-09-03 11:27:23 UTC

NP-MRD ID

NP0174232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate

Description

[21',24'-Dihydroxy-5,11',13'-trimethyl-2'-oxo-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 1H-pyrrole-2-carboxylate belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain. 21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate is found in Streptomyces hygroscopicus. [21',24'-Dihydroxy-5,11',13'-trimethyl-2'-oxo-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 1H-pyrrole-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502552D          

 48 53  0  0  0  0            999 V2000
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9647    0.3410    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
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  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
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M  END

     RDKit          3D

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 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 25 24  2  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 23 47  1  0
 47 48  1  1
  5 19  1  0
 12 14  1  0
 20  7  1  0
 19  9  1  0
 47 40  1  0
 47 37  1  0
 34 30  1  0
 16 71  1  0
 16 72  1  0
 16 73  1  0
 15 70  1  0
 17 74  1  0
 17 75  1  0
 17 76  1  0
 14 69  1  1
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  1
 13 66  1  0
 13 67  1  0
 13 68  1  0
  8 59  1  0
  8 60  1  0
  7 58  1  6
  6 56  1  0
  6 57  1  0
  5 55  1  6
  4 53  1  0
  4 54  1  0
  3 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 46 97  1  0
 46 98  1  0
 44 93  1  6
 45 94  1  0
 45 95  1  0
 45 96  1  0
 43 92  1  0
 42 91  1  0
 41 90  1  0
 39 88  1  0
 39 89  1  0
 37 87  1  1
 35 85  1  6
 36 86  1  0
 26 79  1  0
 26 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 24 78  1  0
 23 77  1  1
 48 99  1  0
M  END


  Mrv1533004251502552D          

 48 53  0  0  0  0            999 V2000
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    4.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    5.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    5.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800    5.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    6.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    6.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    5.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    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
  2  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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  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
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  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
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 12 36  1  0  0  0  0
 33 37  1  0  0  0  0
 25 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 43 47  1  0  0  0  0
 14 48  1  0  0  0  0
  6 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C3COC4C(O)C(COC(=O)C5=CC=CN5)=CC(C(=O)O1)C34O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C38H51NO9/c1-22(2)33-25(5)13-14-37(48-33)19-29-18-28(47-37)12-11-24(4)16-23(3)8-6-9-27-21-44-34-32(40)26(17-30(35(41)46-29)38(27,34)43)20-45-36(42)31-10-7-15-39-31/h6-11,15,17,22-23,25,28-30,32-34,39-40,43H,12-14,16,18-21H2,1-5H3

> <INCHI_KEY>
ZPUWRELZMINGOI-UHFFFAOYSA-N

> <FORMULA>
C38H51NO9

> <MOLECULAR_WEIGHT>
665.824

> <EXACT_MASS>
665.356382226

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.7259632245657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
5.1087704806666645

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.850405801990998

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.28816608514852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.480936022180205

> <JCHEM_POLAR_SURFACE_AREA>
136.54

> <JCHEM_REFRACTIVITY>
182.30089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      22.230   1.430   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.803   0.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.592  -0.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.161   1.216   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.156   3.687   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.687   8.572   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.738  10.111   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.430  10.925   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.096  10.837   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.307  12.363   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.823  12.633   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.549  11.275   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      13.481  10.165   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11   48                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   48                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   12                                                       
CONECT   37   33   25   28   38                                             
CONECT   38   37                                                            
CONECT   39   31   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   43                                                       
CONECT   48   14    6                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
[21',24'-Dihydroxy-5,11',13'-trimethyl-2'-oxo-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1,.0,]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 1H-pyrrole-2-carboxylic acid	Generator
[21',24'-Dihydroxy-5,11',13'-trimethyl-2'-oxo-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 1H-pyrrole-2-carboxylic acid	Generator

Chemical Formula

C₃₈H₅₁NO₉

Average Mass

665.8240 Da

Monoisotopic Mass

665.35638 Da

IUPAC Name

[21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 1H-pyrrole-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C3COC4C(O)C(COC(=O)C5=CC=CN5)=CC(C(=O)O1)C34O)O2

InChI Identifier

InChI=1S/C38H51NO9/c1-22(2)33-25(5)13-14-37(48-33)19-29-18-28(47-37)12-11-24(4)16-23(3)8-6-9-27-21-44-34-32(40)26(17-30(35(41)46-29)38(27,34)43)20-45-36(42)31-10-7-15-39-31/h6-11,15,17,22-23,25,28-30,32-34,39-40,43H,12-14,16,18-21H2,1-5H3

InChI Key

ZPUWRELZMINGOI-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
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Tocotrienols

Alternative Parents

Substituents

Tocotrienol
Diterpenoid
Benzopyran
Chromane
1-benzopyran
Fatty alcohol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Acyloin
Fatty acyl
Benzenoid
Acryloyl-group
Alpha-hydroxy ketone
Alpha,beta-unsaturated ketone
Enone
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.58	ALOGPS
logP	5.11	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	182.3 m³·mol⁻¹	ChemAxon
Polarizability	73.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

158324

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate (NP0174232)

MOL for NP0174232 (21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate)

3D MOL for NP0174232 (21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate)

3D SDF for NP0174232 (21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate)

3D-SDF for NP0174232 (21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate)

PDB for NP0174232 (21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate)

3D PDB for NP0174232 (21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate)

SMILES for NP0174232 (21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate)

INCHI for NP0174232 (21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate)

Structure for NP0174232 (21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate)

3D Structure for NP0174232 (21',24'-dihydroxy-6-isopropyl-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1h-pyrrole-2-carboxylate)