NP-MRD: Showing NP-Card for {6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate (NP0259584)

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Record Information

Version

2.0

Created at

2022-09-08 01:30:32 UTC

Updated at

2022-09-08 01:30:33 UTC

NP-MRD ID

NP0259584

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate

Description

{6-[(2-{4-[11-(Acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. {6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate is found in Meehania urticifolia. {6-[(2-{4-[11-(Acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507102D          

 56 59  0  0  0  0            999 V2000
  -10.2843   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5698   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8553   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409   -0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264   -1.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7119   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -1.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -1.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    2.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    1.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    0.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -0.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    1.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    3.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -3.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7119   -3.0881    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
 10 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  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
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 36 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  8 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

115118  0  0  0  0  0  0  0  0999 V2000
   12.6170   -0.9100   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7952    0.9348    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5006   -1.1416    0.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -0.6165    0.1798 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4678   -0.8346    1.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -1.7345    1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1312   -1.1174    1.4796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1779   -1.6487    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1047    0.3956   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6886    1.1380   -2.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5094    0.3695   -3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3047    2.2541   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9656    0.5719   -1.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7643    1.4165    2.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8791    2.0203    3.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1103    0.4975    3.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    2.0648    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    1.3002   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    1.9636   -1.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -1.0026   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.6343   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -1.5313    2.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.4399    3.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1857   -0.0418    4.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -2.3128    3.3773 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1905   -3.3159    4.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -2.9281    2.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.5321    0.7478    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8309    0.3361    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4827   -2.1149    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.0253    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    0.9960    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2914   -0.1807   -2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.3758   -3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8713    0.3381    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6877    1.2421    3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225    2.9645   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    2.4107    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241507102D          

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M  END
> <DATABASE_ID>
NP0259584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OCC1OC(OC2C(O)C(O)C(C)OC2OC2=CC=C(C=C2)C2CC(=O)NCCCN(CC(CCN2)OC(C)=O)C(=O)CCC)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H59N3O15/c1-5-8-29(44)41-17-7-15-40-28(43)18-26(39-16-14-25(19-41)53-22(4)42)23-10-12-24(13-11-23)54-38-36(34(49)31(46)21(3)52-38)56-37-35(50)33(48)32(47)27(55-37)20-51-30(45)9-6-2/h10-13,21,25-27,31-39,46-50H,5-9,14-20H2,1-4H3,(H,40,43)

> <INCHI_KEY>
AYYLAFFQDIAPDN-UHFFFAOYSA-N

> <FORMULA>
C38H59N3O15

> <MOLECULAR_WEIGHT>
797.896

> <EXACT_MASS>
797.394618212

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
84.17763276181773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.8364095843333346

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.720112399359753

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.09852438055985

> <JCHEM_PKA_STRONGEST_BASIC>
6.512775842759041

> <JCHEM_POLAR_SURFACE_AREA>
252.10999999999999

> <JCHEM_REFRACTIVITY>
194.24740000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -19.197  -3.454   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.864  -2.684   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.530  -3.454   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.196  -2.684   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -15.196  -1.144   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0     -13.863  -3.454   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -12.529  -2.684   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.195  -3.454   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.862  -2.684   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.528  -3.454   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.194  -2.684   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.194  -1.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.528  -0.374   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.862  -1.144   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.528   1.166   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.862   1.936   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.194   1.936   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.194   3.476   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.861   1.166   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.861  -0.374   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.527  -1.144   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.193  -0.374   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.193   1.166   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.859   1.936   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.526   1.166   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.526  -0.374   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.859  -1.144   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.808   1.936   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.368   2.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.215   4.356   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.595   5.665   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       1.751   4.242   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.127   5.215   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.552   4.632   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.760   3.106   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       6.186   2.523   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.393   0.997   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.176   0.054   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.751   0.637   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.533  -0.306   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       1.108   0.277   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       5.384  -1.472   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.809  -2.055   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.027  -1.112   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.017  -3.581   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.403   3.466   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.829   2.883   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.195   4.992   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.413   5.935   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.205   7.461   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.528  -4.994   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.194  -5.764   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.862  -5.764   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.862  -7.304   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -11.195  -4.994   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -12.529  -5.764   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   55                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   51                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   28                                                       
CONECT   42   38   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   36   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   10   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    8   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Value	Source
{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoic acid	Generator

Chemical Formula

C₃₈H₅₉N₃O₁₅

Average Mass

797.8960 Da

Monoisotopic Mass

797.39462 Da

IUPAC Name

{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate

Traditional Name

{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OCC1OC(OC2C(O)C(O)C(C)OC2OC2=CC=C(C=C2)C2CC(=O)NCCCN(CC(CCN2)OC(C)=O)C(=O)CCC)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H59N3O15/c1-5-8-29(44)41-17-7-15-40-28(43)18-26(39-16-14-25(19-41)53-22(4)42)23-10-12-24(13-11-23)54-38-36(34(49)31(46)21(3)52-38)56-37-35(50)33(48)32(47)27(55-37)20-51-30(45)9-6-2/h10-13,21,25-27,31-39,46-50H,5-9,14-20H2,1-4H3,(H,40,43)

InChI Key

AYYLAFFQDIAPDN-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
Meehania urticifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Ketone
Carboxylic acid ester
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	0.9	ALOGPS
logP	-0.84	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	6.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	252.11 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	194.25 m³·mol⁻¹	ChemAxon
Polarizability	84.18 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate (NP0259584)

MOL for NP0259584 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate)

3D MOL for NP0259584 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate)

3D SDF for NP0259584 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate)

3D-SDF for NP0259584 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate)

PDB for NP0259584 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate)

3D PDB for NP0259584 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate)

SMILES for NP0259584 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate)

INCHI for NP0259584 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate)

Structure for NP0259584 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate)

3D Structure for NP0259584 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoate)