NP-MRD: Showing NP-Card for 2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid (NP0182298)

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Record Information

Version

2.0

Created at

2022-09-03 20:57:16 UTC

Updated at

2022-09-03 20:57:16 UTC

NP-MRD ID

NP0182298

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid

Description

2-[6-Ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-N-[6,9,23,29-tetrahydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-bis(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]Triacontan-14-yl]propanimidic acid belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. 2-[6-Ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-N-[6,9,23,29-tetrahydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-bis(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]Triacontan-14-yl]propanimidic acid is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161506302D          

 68 72  0  0  0  0            999 V2000
    1.8403   -7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -7.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -8.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -6.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -5.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197   -4.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -5.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -7.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -4.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140   -5.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -4.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206   -4.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -4.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -3.6115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6290   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -3.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734   -2.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7854   -2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0649   -3.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4093   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8020   -2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3603   -0.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5593   -1.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7054   -0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5228   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8818   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9827   -2.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2249   -0.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359    0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1684    1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8889    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4214    2.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0769    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5444    1.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8239    0.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914    0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9470   -0.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264   -1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8555    0.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802   -2.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564   -1.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820   -1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4922   -1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7204   -4.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324   -4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879   -4.6930    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
  3  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  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 26  1  0  0  0  0
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 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
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 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
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 49 50  1  0  0  0  0
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 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
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 59 60  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 58 63  1  0  0  0  0
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 21 64  1  0  0  0  0
 64 65  2  0  0  0  0
 22 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
M  END

     RDKit          3D

144148  0  0  0  0  0  0  0  0999 V2000
   10.8934   -2.8997    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4497   -1.5331    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4451   -0.6587    0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2028    0.6768   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -0.4207    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1559    0.3998    0.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0537    0.5096    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    1.2894    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    0.5032   -0.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2508    1.2836   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -0.1498    0.0740 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0913   -1.0872    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -1.0452   -0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0434    1.7278    1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    0.5985   -0.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432    1.5958    0.1055 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6495    1.6383   -4.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1955   -0.4585   -3.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8279   -1.3960   -4.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -2.5295   -2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0071   -3.3191   -2.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4749    2.2241    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2251   -0.2257    2.7551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3057   -1.0434    4.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1939   -0.8169    4.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -0.4639    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7277   -3.6414    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5577   -3.0135    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0912   -3.1988    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3948   -1.5398    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6071   -1.0091    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9945    0.6021   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    1.4567   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6957    0.9485    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161506302D          

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M  END
> <DATABASE_ID>
NP0182298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC1CCC(O)(OC1CC)C(C)(O)C(=O)NC1C(OC(=O)C(C(C)C)N(O)C(=O)C2N(CCC2(C)O)C(=O)C2CC(O)CNN2C(=O)C(C)N(O)C(=O)C2CCCNN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H76N8O15/c1-11-25(7)20-27-15-16-45(64,68-31(27)12-2)44(10,63)42(61)48-32-34(24(5)6)67-41(60)33(23(3)4)53(66)40(59)35-43(9,62)17-19-49(35)37(56)30-21-28(54)22-47-51(30)36(55)26(8)52(65)38(57)29-14-13-18-46-50(29)39(32)58/h23-35,46-47,54,62-66H,11-22H2,1-10H3,(H,48,61)

> <INCHI_KEY>
IHVXCLXQTOSBMJ-UHFFFAOYSA-N

> <FORMULA>
C45H76N8O15

> <MOLECULAR_WEIGHT>
969.144

> <EXACT_MASS>
968.543013779

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
99.1980356023059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-N-[6,9,23,29-tetrahydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-bis(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl]propanamide

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
-0.2324280876666672

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.927848620121936

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.322137610298162

> <JCHEM_PKA_STRONGEST_BASIC>
3.970941765173574

> <JCHEM_POLAR_SURFACE_AREA>
311.61999999999995

> <JCHEM_REFRACTIVITY>
260.9501000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-N-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       3.435 -14.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.924 -13.793   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.009 -14.886   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.606 -16.372   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.498 -14.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.902 -13.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.817 -11.913   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.220 -10.427   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.709 -10.034   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.063  -8.636   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.795 -11.127   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.391 -12.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.476 -13.705   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.072 -15.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.974  -9.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.853 -10.419   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.095  -7.890   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.238  -8.276   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.632  -8.932   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      11.110  -6.741   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.374  -5.862   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.890  -6.135   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.884  -4.959   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.399  -5.232   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.921  -6.680   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.393  -4.055   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.915  -5.504   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.431  -5.777   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.802  -7.040   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      18.909  -4.328   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      20.164  -5.221   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.052  -3.089   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.339  -1.724   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.577  -2.880   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      21.850  -1.365   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      23.376  -1.155   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.046  -2.542   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.935  -3.608   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.866  -4.835   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.368  -5.040   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.493  -0.637   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.086  -1.264   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.854   0.922   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.848   2.099   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.326   3.548   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      21.320   4.724   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.810   3.820   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      17.816   2.644   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      18.338   1.195   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      17.344   0.019   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.866  -1.430   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.828   0.292   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.307   1.740   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      14.834  -0.885   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      15.356  -2.334   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.319  -0.612   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.797   0.837   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      12.325  -1.788   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.148  -0.794   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.699  -1.316   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.427  -2.832   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      10.603  -3.826   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      12.052  -3.304   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      12.846  -3.237   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      13.985  -2.201   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      14.411  -7.584   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.927  -7.857   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      13.417  -8.760   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    9   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   64                                                  
CONECT   22   21   23   66                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   43   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58   64                                                  
CONECT   64   63   21   65                                                  
CONECT   65   64                                                            
CONECT   66   22   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

View in JSmol

Synonyms

Value	Source
2-[6-Ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-N-[6,9,23,29-tetrahydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-bis(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0,.0,]triacontan-14-yl]propanimidate	Generator
2-[6-Ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-N-[6,9,23,29-tetrahydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-bis(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl]propanimidate	Generator

Chemical Formula

C₄₅H₇₆N₈O₁₅

Average Mass

969.1440 Da

Monoisotopic Mass

968.54301 Da

IUPAC Name

2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-N-[6,9,23,29-tetrahydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-bis(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl]propanamide

Traditional Name

2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-N-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanamide

CAS Registry Number

Not Available

SMILES

CCC(C)CC1CCC(O)(OC1CC)C(C)(O)C(=O)NC1C(OC(=O)C(C(C)C)N(O)C(=O)C2N(CCC2(C)O)C(=O)C2CC(O)CNN2C(=O)C(C)N(O)C(=O)C2CCCNN2C1=O)C(C)C

InChI Identifier

InChI=1S/C45H76N8O15/c1-11-25(7)20-27-15-16-45(64,68-31(27)12-2)44(10,63)42(61)48-32-34(24(5)6)67-41(60)33(23(3)4)53(66)40(59)35-43(9,62)17-19-49(35)37(56)30-21-28(54)22-47-51(30)36(55)26(8)52(65)38(57)29-14-13-18-46-50(29)39(32)58/h23-35,46-47,54,62-66H,11-22H2,1-10H3,(H,48,61)

InChI Key

IHVXCLXQTOSBMJ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

5-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Vinylogous ester
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113025 )

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	1.16	ALOGPS
logP	-0.23	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	3.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	311.62 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	260.95 m³·mol⁻¹	ChemAxon
Polarizability	99.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

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

9812733

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid (NP0182298)

MOL for NP0182298 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid)

3D MOL for NP0182298 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid)

3D SDF for NP0182298 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid)

3D-SDF for NP0182298 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid)

PDB for NP0182298 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid)

3D PDB for NP0182298 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid)

SMILES for NP0182298 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid)

INCHI for NP0182298 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid)

Structure for NP0182298 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid)

3D Structure for NP0182298 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{6,9,23,29-tetrahydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]triacontan-14-yl}propanimidic acid)