NP-MRD: Showing NP-Card for Trigoneoside VIII (NP0338010)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 13:26:27 UTC

Updated at

2024-09-11 13:26:27 UTC

NP-MRD ID

NP0338010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trigoneoside VIII

Description

Based on a literature review very few articles have been published on Trigoneoside VIII.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262315582D          

 62 69  0  0  0  0            999 V2000
    8.5617    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8666   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5331   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306   -3.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5896   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0341   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2281   -0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380   -3.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8393   -2.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619   -3.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8945   -2.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -2.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   -0.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -2.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -3.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2846    0.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6726   -0.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -2.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776   -1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 18  1  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26  8  1  0  0  0  0
 26 19  2  0  0  0  0
 27 11  1  0  0  0  0
 27 24  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
 31 28  1  0  0  0  0
 32 25  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43  3  1  0  0  0  0
 43 10  1  0  0  0  0
 43 23  1  0  0  0  0
 43 31  1  0  0  0  0
 44  4  1  0  0  0  0
 44 13  1  0  0  0  0
 44 20  1  0  0  0  0
 44 22  1  0  0  0  0
 45 14  1  0  0  0  0
 46 24  1  0  0  0  0
 47 25  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 36  1  0  0  0  0
 53 37  1  0  0  0  0
 54 38  1  0  0  0  0
 55 39  1  0  0  0  0
 56 15  1  0  0  0  0
 56 41  1  0  0  0  0
 57 16  1  0  0  0  0
 57 40  1  0  0  0  0
 58 17  1  0  0  0  0
 58 40  1  0  0  0  0
 59 26  1  0  0  0  0
 59 28  1  0  0  0  0
 60 27  1  0  0  0  0
 60 42  1  0  0  0  0
 61 29  1  0  0  0  0
 61 41  1  0  0  0  0
 62 30  1  0  0  0  0
 62 42  1  0  0  0  0
M  END


  Mrv2104 05262315582D          

 62 69  0  0  0  0            999 V2000
    8.5617    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8666   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5331   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306   -3.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5896   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0341   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2281   -0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380   -3.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8393   -2.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619   -3.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8945   -2.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -2.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   -0.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -2.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -3.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2846    0.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6726   -0.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -2.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776   -1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 18  1  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26  8  1  0  0  0  0
 26 19  2  0  0  0  0
 27 11  1  0  0  0  0
 27 24  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
 31 28  1  0  0  0  0
 32 25  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43  3  1  0  0  0  0
 43 10  1  0  0  0  0
 43 23  1  0  0  0  0
 43 31  1  0  0  0  0
 44  4  1  0  0  0  0
 44 13  1  0  0  0  0
 44 20  1  0  0  0  0
 44 22  1  0  0  0  0
 45 14  1  0  0  0  0
 46 24  1  0  0  0  0
 47 25  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 36  1  0  0  0  0
 53 37  1  0  0  0  0
 54 38  1  0  0  0  0
 55 39  1  0  0  0  0
 56 15  1  0  0  0  0
 56 41  1  0  0  0  0
 57 16  1  0  0  0  0
 57 40  1  0  0  0  0
 58 17  1  0  0  0  0
 58 40  1  0  0  0  0
 59 26  1  0  0  0  0
 59 28  1  0  0  0  0
 60 27  1  0  0  0  0
 60 42  1  0  0  0  0
 61 29  1  0  0  0  0
 61 41  1  0  0  0  0
 62 30  1  0  0  0  0
 62 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C44H72O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-8-26-19(2)31-28(59-26)12-23-21-7-6-20-11-27(24(46)13-44(20,4)22(21)9-10-43(23,31)3)60-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)25(47)16-57-40/h18,20-25,27-42,45-55H,5-17H2,1-4H3

> <INCHI_KEY>
AALVUUMVCUHIRJ-UHFFFAOYNA-N

> <FORMULA>
C44H72O18

> <MOLECULAR_WEIGHT>
889.042

> <EXACT_MASS>
888.471865478

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
96.25464254151646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{15-hydroxy-7,9,13-trimethyl-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-6-en-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-1.5070261559999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202782196357273

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757772871362521

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566385

> <JCHEM_POLAR_SURFACE_AREA>
287.14

> <JCHEM_REFRACTIVITY>
215.23580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{15-hydroxy-7,9,13-trimethyl-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-6-en-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      15.982   2.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.470   3.606   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.219   2.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.483   2.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.010   0.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.158  -1.712   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.689  -1.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.973   1.378   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.013   2.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.544   2.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.715  -0.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.988  -0.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.952   2.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.194  -5.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.551  -0.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.618  -3.238   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.026  -2.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.514   0.568   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.318   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.246  -0.471   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.307  -0.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.395   1.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.838   0.038   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.421   2.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.236  -4.648   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.468   1.050   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.197   0.600   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.317  -0.209   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.662  -3.986   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.495  -2.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.989   1.296   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.324  -5.889   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.166  -3.658   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.583  -3.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.634  -2.190   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.052  -3.631   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.793  -5.719   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.597  -1.052   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.434  -2.220   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.175  -4.309   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.092  -1.380   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.346  -0.980   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.456   1.448   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.864   0.940   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.231  -6.592   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.491   3.252   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -12.767  -4.818   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -10.942  -7.299   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.203  -4.796   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.201  -5.211   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      23.138  -1.862   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.140  -4.871   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.881  -6.960   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.065   0.416   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.097  -2.051   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.056  -0.242   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -9.087  -3.068   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -6.644  -4.140   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.850  -0.361   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.728   0.431   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      18.625  -2.848   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -3.877  -1.149   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5    8   18                                                       
CONECT    6    7   20                                                       
CONECT    7    6   21                                                       
CONECT    8    5   26                                                       
CONECT    9   10   22                                                       
CONECT   10    9   43                                                       
CONECT   11   20   27                                                       
CONECT   12   23   28                                                       
CONECT   13   24   44                                                       
CONECT   14   29   45                                                       
CONECT   15   18   56                                                       
CONECT   16   25   57                                                       
CONECT   17   30   58                                                       
CONECT   18    1    5   15                                                  
CONECT   19    2   26   31                                                  
CONECT   20    6   11   44                                                  
CONECT   21    7   22   23                                                  
CONECT   22    9   21   44                                                  
CONECT   23   12   21   43                                                  
CONECT   24   13   27   46                                                  
CONECT   25   16   32   47                                                  
CONECT   26    8   19   59                                                  
CONECT   27   11   24   60                                                  
CONECT   28   12   31   59                                                  
CONECT   29   14   33   61                                                  
CONECT   30   17   34   62                                                  
CONECT   31   19   28   43                                                  
CONECT   32   25   37   48                                                  
CONECT   33   29   35   49                                                  
CONECT   34   30   36   50                                                  
CONECT   35   33   38   51                                                  
CONECT   36   34   39   52                                                  
CONECT   37   32   40   53                                                  
CONECT   38   35   41   54                                                  
CONECT   39   36   42   55                                                  
CONECT   40   37   57   58                                                  
CONECT   41   38   56   61                                                  
CONECT   42   39   60   62                                                  
CONECT   43    3   10   23   31                                             
CONECT   44    4   13   20   22                                             
CONECT   45   14                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   15   41                                                       
CONECT   57   16   40                                                       
CONECT   58   17   40                                                       
CONECT   59   26   28                                                       
CONECT   60   27   42                                                       
CONECT   61   29   41                                                       
CONECT   62   30   42                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₂O₁₈

Average Mass

889.0420 Da

Monoisotopic Mass

888.47187 Da

IUPAC Name

2-(4-{15-hydroxy-7,9,13-trimethyl-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-6-en-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C44H72O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-8-26-19(2)31-28(59-26)12-23-21-7-6-20-11-27(24(46)13-44(20,4)22(21)9-10-43(23,31)3)60-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)25(47)16-57-40/h18,20-25,27-42,45-55H,5-17H2,1-4H3

InChI Key

AALVUUMVCUHIRJ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-1.5	ChemAxon
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	287.14 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	215.24 m³·mol⁻¹	ChemAxon
Polarizability	96.25 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

Showing NP-Card for Trigoneoside VIII (NP0338010)

MOL for NP0338010 (Trigoneoside VIII)

3D MOL for NP0338010 (Trigoneoside VIII)

3D SDF for NP0338010 (Trigoneoside VIII)

3D-SDF for NP0338010 (Trigoneoside VIII)

PDB for NP0338010 (Trigoneoside VIII)

3D PDB for NP0338010 (Trigoneoside VIII)

SMILES for NP0338010 (Trigoneoside VIII)

INCHI for NP0338010 (Trigoneoside VIII)

Structure for NP0338010 (Trigoneoside VIII)

3D Structure for NP0338010 (Trigoneoside VIII)