NP-MRD: Showing NP-Card for (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] (NP0337990)

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Record Information

Version

2.0

Created at

2024-09-11 13:21:21 UTC

Updated at

2024-09-11 13:21:21 UTC

NP-MRD ID

NP0337990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]

Description

Based on a literature review very few articles have been published on (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262315532D          

 57 61  0  0  0  0            999 V2000
    1.7309    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 11 10  1  0  0  0  0
 15  2  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33 19  1  0  0  0  0
 33 29  1  0  0  0  0
 34 28  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 34  1  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 39 13  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 14  1  0  0  0  0
 50 35  1  0  0  0  0
 51 17  1  0  0  0  0
 51 35  1  0  0  0  0
 52 18  1  0  0  0  0
 52 36  1  0  0  0  0
 53 19  1  0  0  0  0
 53 37  1  0  0  0  0
 54 22  1  0  0  0  0
 54 38  1  0  0  0  0
 55 33  1  0  0  0  0
 55 36  1  0  0  0  0
 56 34  1  0  0  0  0
 56 37  1  0  0  0  0
 57 38  1  0  0  0  0
 57 39  1  0  0  0  0
M  END


  Mrv2104 05262315532D          

 57 61  0  0  0  0            999 V2000
    1.7309    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 11 10  1  0  0  0  0
 15  2  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33 19  1  0  0  0  0
 33 29  1  0  0  0  0
 34 28  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 34  1  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 39 13  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 14  1  0  0  0  0
 50 35  1  0  0  0  0
 51 17  1  0  0  0  0
 51 35  1  0  0  0  0
 52 18  1  0  0  0  0
 52 36  1  0  0  0  0
 53 19  1  0  0  0  0
 53 37  1  0  0  0  0
 54 22  1  0  0  0  0
 54 38  1  0  0  0  0
 55 33  1  0  0  0  0
 55 36  1  0  0  0  0
 56 34  1  0  0  0  0
 56 37  1  0  0  0  0
 57 38  1  0  0  0  0
 57 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC(C)(CC3=C(CCC(C)=C3)C(C)=C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C39H62O18/c1-9-39(8,13-20-12-16(4)10-11-21(20)15(2)3)57-38-34(28(45)25(42)22(54-38)14-50-35-30(47)26(43)23(40)17(5)51-35)56-37-32(49)29(46)33(19(7)53-37)55-36-31(48)27(44)24(41)18(6)52-36/h9,12,17-19,22-38,40-49H,1-2,10-11,13-14H2,3-8H3

> <INCHI_KEY>
BFNFFYBOJHJTBC-UHFFFAOYNA-N

> <FORMULA>
C39H62O18

> <MOLECULAR_WEIGHT>
818.907

> <EXACT_MASS>
818.393615156

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.16716468421153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
-0.8055346306666651

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18513896143477

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751622075438338

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489655778875627

> <JCHEM_POLAR_SURFACE_AREA>
276.14

> <JCHEM_REFRACTIVITY>
196.63520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-6-methyloxane-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       3.231   6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  12.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  12.471   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   5.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.781   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241  16.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  16.059   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.565   8.621   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.461   8.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104   7.851   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.104   9.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564   7.851   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.897  10.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.621   8.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.770  11.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770   7.081   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.241   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.471  17.393   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.621  16.059   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564   9.391   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  10.161   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.851   9.391   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.471   4.056   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.241  18.727   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.621  10.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.931   4.056   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.471  20.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.851  12.058   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.311  17.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.161   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.931  20.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.541  16.059   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.851  17.393   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.311  12.058   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.931   6.724   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.161  18.727   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.311  14.726   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.541  10.725   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.231   9.391   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.241   2.723   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.781  18.727   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.161  10.725   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.161   2.723   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.241  21.394   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.621  13.392   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.541  18.727   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.621   5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.161  21.394   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001  16.059   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.161   8.057   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.471   6.724   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.931  17.393   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       7.851  14.726   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.311   9.391   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.621  18.727   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.541  13.392   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.001  10.725   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   18                                                            
CONECT    7   19                                                            
CONECT    8   39                                                            
CONECT    9    1   39                                                       
CONECT   10   11   16                                                       
CONECT   11   10   21                                                       
CONECT   12   16   20                                                       
CONECT   13   20   39                                                       
CONECT   14   22   50                                                       
CONECT   15    2    3   21                                                  
CONECT   16    4   10   12                                                  
CONECT   17    5   23   51                                                  
CONECT   18    6   24   52                                                  
CONECT   19    7   33   53                                                  
CONECT   20   12   13   21                                                  
CONECT   21   11   15   20                                                  
CONECT   22   14   25   54                                                  
CONECT   23   17   26   40                                                  
CONECT   24   18   27   41                                                  
CONECT   25   22   28   42                                                  
CONECT   26   23   30   43                                                  
CONECT   27   24   31   44                                                  
CONECT   28   25   34   45                                                  
CONECT   29   32   33   46                                                  
CONECT   30   26   35   47                                                  
CONECT   31   27   36   48                                                  
CONECT   32   29   37   49                                                  
CONECT   33   19   29   55                                                  
CONECT   34   28   38   56                                                  
CONECT   35   30   50   51                                                  
CONECT   36   31   52   55                                                  
CONECT   37   32   53   56                                                  
CONECT   38   34   54   57                                                  
CONECT   39    8    9   13   57                                             
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   14   35                                                       
CONECT   51   17   35                                                       
CONECT   52   18   36                                                       
CONECT   53   19   37                                                       
CONECT   54   22   38                                                       
CONECT   55   33   36                                                       
CONECT   56   34   37                                                       
CONECT   57   38   39                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₈

Average Mass

818.9070 Da

Monoisotopic Mass

818.39362 Da

IUPAC Name

2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC(C)(CC3=C(CCC(C)=C3)C(C)=C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C39H62O18/c1-9-39(8,13-20-12-16(4)10-11-21(20)15(2)3)57-38-34(28(45)25(42)22(54-38)14-50-35-30(47)26(43)23(40)17(5)51-35)56-37-32(49)29(46)33(19(7)53-37)55-36-31(48)27(44)24(41)18(6)52-36/h9,12,17-19,22-38,40-49H,1-2,10-11,13-14H2,3-8H3

InChI Key

BFNFFYBOJHJTBC-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	-0.81	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.14 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	196.64 m³·mol⁻¹	ChemAxon
Polarizability	84.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] (NP0337990)

MOL for NP0337990 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

3D MOL for NP0337990 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

3D SDF for NP0337990 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

3D-SDF for NP0337990 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

PDB for NP0337990 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

3D PDB for NP0337990 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

SMILES for NP0337990 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

INCHI for NP0337990 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

Structure for NP0337990 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

3D Structure for NP0337990 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])