NP-MRD: Showing NP-Card for 3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione (NP0278900)

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Record Information

Version

2.0

Created at

2022-09-09 04:05:41 UTC

Updated at

2022-09-09 04:05:42 UTC

NP-MRD ID

NP0278900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione

Description

3-{[3-({3-[(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]Icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 3-{[3-({3-[(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]Icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500242D          

 56 63  0  0  0  0            999 V2000
   -1.0015    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    4.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    4.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    4.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    5.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    4.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    5.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    3.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    3.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.3577    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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 12 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
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 38 52  1  0  0  0  0
 52 53  1  0  0  0  0
 42 53  1  0  0  0  0
 47 53  2  0  0  0  0
 51 54  1  0  0  0  0
 31 54  2  0  0  0  0
 35 54  1  0  0  0  0
  9 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
   -7.6855   -0.7444   -3.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574   -0.2559   -2.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9610   -0.3578    0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -0.7791    0.7449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9019    0.4083    1.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8311   -0.0662    1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    0.1549    1.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0912   -1.0259    0.7459 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0006   -0.5993   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -0.4612   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.6925   -2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -0.5189   -3.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -0.1179   -4.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    0.1130   -3.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    0.5096   -4.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    0.7017   -5.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245    0.7372   -3.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    1.1407   -4.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8542   -0.4083    3.4385 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4988    1.3001    1.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791    1.1565    2.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.5727    3.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0373    1.3943    3.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -0.8697    3.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7033   -1.5229    4.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5220    0.5803   -6.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004181500242D          

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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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 47 48  1  0  0  0  0
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 51 52  2  0  0  0  0
 38 52  1  0  0  0  0
 52 53  1  0  0  0  0
 42 53  1  0  0  0  0
 47 53  2  0  0  0  0
 51 54  1  0  0  0  0
 31 54  2  0  0  0  0
 35 54  1  0  0  0  0
  9 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(C)OC(OC2C(O)C(O)C(C)OC2OC2C(O)C(O)C(C)OC2OC2=C3C4=C5C(C(=O)OC6=CC=C(C)C(C(=O)O4)=C56)=C(O)C3=CC=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O18/c1-11-9-10-17-20-18(11)34(46)54-30-19-15(26(42)22(21(20)30)35(47)52-17)7-6-8-16(19)53-37-32(27(43)23(39)12(2)50-37)56-38-33(28(44)24(40)13(3)51-38)55-36-29(45)31(48-5)25(41)14(4)49-36/h6-10,12-14,23-25,27-29,31-33,36-45H,1-5H3

> <INCHI_KEY>
VDROCAXFBDYXRD-UHFFFAOYSA-N

> <FORMULA>
C38H42O18

> <MOLECULAR_WEIGHT>
786.736

> <EXACT_MASS>
786.237114512

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.3662590028401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,12,14,16(20)-octaene-10,17-dione

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.750068226333334

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.065012744667456

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.067169527246879

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61247946676958

> <JCHEM_POLAR_SURFACE_AREA>
258.81999999999994

> <JCHEM_REFRACTIVITY>
185.22830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,12,14,16(20)-octaene-10,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -1.869   3.408   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.357   3.117   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.651   4.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.147   5.736   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.365   6.027   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.155   6.900   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.651   8.355   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   6.609   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.171   5.154   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.684   4.863   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.692   6.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.188   7.482   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.676   7.773   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.196   8.646   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.692  10.101   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.708   8.355   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.716   9.519   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.212   6.900   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.204   5.736   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.708   4.281   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.220   3.990   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.229   5.154   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.725   6.609   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.741   4.863   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.749   6.027   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.245   3.408   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.757   3.117   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.237   2.243   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.725   2.534   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.716   1.370   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.220  -0.085   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.733  -0.376   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.237  -1.831   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.229  -2.995   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.716  -2.704   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.708  -3.868   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.212  -5.323   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.196  -3.577   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.188  -4.741   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.692  -6.197   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.676  -4.450   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.171  -2.995   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.659  -2.704   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.155  -1.249   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.163  -0.085   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.659   1.370   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.676  -0.376   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.684   0.788   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.180   2.243   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.196   0.497   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.700  -0.958   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.692  -2.122   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.180  -1.831   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.212  -1.249   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.163   3.990   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.667   2.534   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   55                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   21   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   54                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   54                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   52                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   53                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   53                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   38   53                                                  
CONECT   53   52   42   47                                                  
CONECT   54   51   31   35                                                  
CONECT   55    9    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₁₈

Average Mass

786.7360 Da

Monoisotopic Mass

786.23711 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)C(C)OC(OC2C(O)C(O)C(C)OC2OC2C(O)C(O)C(C)OC2OC2=C3C4=C5C(C(=O)OC6=CC=C(C)C(C(=O)O4)=C56)=C(O)C3=CC=C2)C1O

InChI Identifier

InChI=1S/C38H42O18/c1-11-9-10-17-20-18(11)34(46)54-30-19-15(26(42)22(21(20)30)35(47)52-17)7-6-8-16(19)53-37-32(27(43)23(39)12(2)50-37)56-38-33(28(44)24(40)13(3)51-38)55-36-29(45)31(48-5)25(41)14(4)49-36/h6-10,12-14,23-25,27-29,31-33,36-45H,1-5H3

InChI Key

VDROCAXFBDYXRD-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Naphthopyranone glycoside
Phenolic glycoside
Naphthopyranone
Naphthopyran
Coumarin
Glycosyl compound
Isocoumarin
1-naphthol
O-glycosyl compound
2-benzopyran
1-benzopyran
Benzopyran
Naphthalene
Pyranone
Pyran
Oxane
Benzenoid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.42	ALOGPS
logP	1.75	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	258.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	185.23 m³·mol⁻¹	ChemAxon
Polarizability	77.37 Å³	ChemAxon
Number of Rings	8	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 3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione (NP0278900)

MOL for NP0278900 (3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

3D MOL for NP0278900 (3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

3D SDF for NP0278900 (3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

3D-SDF for NP0278900 (3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

PDB for NP0278900 (3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

3D PDB for NP0278900 (3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

SMILES for NP0278900 (3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

INCHI for NP0278900 (3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

Structure for NP0278900 (3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

3D Structure for NP0278900 (3-{[3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)