NP-MRD: Showing NP-Card for {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate (NP0216074)

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Record Information

Version

2.0

Created at

2022-09-05 15:54:13 UTC

Updated at

2022-09-05 15:54:13 UTC

NP-MRD ID

NP0216074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

{6-[(2-{4-[11-(Acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate is found in Meehania urticifolia. {6-[(2-{4-[11-(Acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161514392D          

 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
   -8.8553   -2.6756    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
    3.8547    2.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    2.0496    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 41 42  1  0  0  0  0
 29 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 11 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
  9 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
  -11.0066   -0.4769    3.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4980   -0.3256    3.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2076    0.5208    2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8879    0.8355    2.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7917    0.2916    2.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    1.2907    3.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    1.1141    2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -0.2089    2.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.9896    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -1.2107    1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -1.6334    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -1.2666   -1.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7161   -1.2301   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -2.3423   -2.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -2.3276   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -1.1974   -2.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -1.1622   -2.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -0.1187   -2.5875 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6913    0.9373   -3.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    1.8671   -3.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0103    3.1485   -4.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    1.3287   -4.8256 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6877    1.9937   -5.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -0.1493   -4.6106 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8707   -0.4999   -5.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -0.5341   -3.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5457   -0.0260   -2.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3799   -0.9264   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8241    0.0314    4.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1736    0.5230    4.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1274    0.4618    5.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5584    1.8860    3.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5888    1.8976    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616   -1.6388   -0.1503 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8924   -1.0724    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395   -2.0852   -1.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8213   -2.1886   -2.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101   -1.0691   -2.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3891    0.1009   -2.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.1102   -1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -0.1218   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.1716   -1.6306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727    0.6999   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0196    0.9707   -0.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.3949    0.1625    4.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0095   -1.3041    3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3409   -0.6116    2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2068   -0.0232    3.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    2.3001    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    1.4467    4.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130    1.7136    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891    1.7512    3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -0.6956    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -1.6059    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -2.7772    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596   -2.1561   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -3.2429   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -3.1937   -2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    0.3031   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    2.0048   -2.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    3.8100   -3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    3.6447   -4.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5581   -1.6697   -3.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -1.9558   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9428   -0.2113    3.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2329   -0.6044    5.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132    0.7791    6.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8992    1.1258    6.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8061    2.6431    3.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    2.1231    4.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0153    0.9828    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0216074

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H59N3O15/c1-6-20(3)36(50)51-19-27-31(46)32(47)34(49)37(55-27)56-35-33(48)30(45)21(4)52-38(35)54-24-11-9-23(10-12-24)26-17-28(43)40-14-8-16-41(29(44)7-2)18-25(13-15-39-26)53-22(5)42/h9-12,20-21,25-27,30-35,37-39,45-49H,6-8,13-19H2,1-5H3,(H,40,43)

> <INCHI_KEY>
HPTAIZCGFPPBIX-UHFFFAOYSA-N

> <FORMULA>
C38H59N3O15

> <MOLECULAR_WEIGHT>
797.896

> <EXACT_MASS>
797.394618212

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
82.89969193807138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.7379919710000022

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.719280310944601

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.098260517462652

> <JCHEM_PKA_STRONGEST_BASIC>
6.512775832205415

> <JCHEM_POLAR_SURFACE_AREA>
252.10999999999999

> <JCHEM_REFRACTIVITY>
194.22090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-01 g/l

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

> <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     -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     -16.530  -4.994   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.196  -2.684   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -15.196  -1.144   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0     -13.863  -3.454   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -12.529  -2.684   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.195  -3.454   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.862  -2.684   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.528  -3.454   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.194  -2.684   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.194  -1.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.528  -0.374   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.862  -1.144   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.528   1.166   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.862   1.936   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.194   1.936   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.194   3.476   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.861   1.166   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.861  -0.374   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.527  -1.144   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.193  -0.374   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.193   1.166   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.859   1.936   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.526   1.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.526  -0.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.859  -1.144   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.808   1.936   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.368   2.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.215   4.356   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.595   5.665   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       1.751   4.242   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.127   5.215   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.552   4.632   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.760   3.106   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.186   2.523   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.393   0.997   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.176   0.054   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.751   0.637   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.533  -0.306   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.108   0.277   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       5.384  -1.472   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.809  -2.055   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.027  -1.112   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.017  -3.581   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.403   3.466   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.195   4.992   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.829   2.883   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.046   3.826   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    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   55                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   47                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   29                                                       
CONECT   43   39   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   37   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   11   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    9   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)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoic acid	Generator

Chemical Formula

C₃₈H₅₉N₃O₁₅

Average Mass

797.8960 Da

Monoisotopic Mass

797.39462 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H59N3O15/c1-6-20(3)36(50)51-19-27-31(46)32(47)34(49)37(55-27)56-35-33(48)30(45)21(4)52-38(35)54-24-11-9-23(10-12-24)26-17-28(43)40-14-8-16-41(29(44)7-2)18-25(13-15-39-26)53-22(5)42/h9-12,20-21,25-27,30-35,37-39,45-49H,6-8,13-19H2,1-5H3,(H,40,43)

InChI Key

HPTAIZCGFPPBIX-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 saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Phenolic glycoside
Macrolactam
Beta amino acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Phenol ether
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Secondary carboxylic acid amide
Lactam
Carboxamide group
Carboxylic acid ester
Secondary amine
Polyol
Azacycle
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Secondary aliphatic amine
Amine
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.95	ALOGPS
logP	-0.74	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	13	ChemAxon
Refractivity	194.22 m³·mol⁻¹	ChemAxon
Polarizability	82.9 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

75080129

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)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate (NP0216074)

MOL for NP0216074 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

3D MOL for NP0216074 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

3D SDF for NP0216074 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

3D-SDF for NP0216074 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

PDB for NP0216074 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

3D PDB for NP0216074 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

SMILES for NP0216074 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

INCHI for NP0216074 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

Structure for NP0216074 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

3D Structure for NP0216074 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-propanoyl-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)