NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0229023)

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Record Information

Version

2.0

Created at

2022-09-06 08:54:43 UTC

Updated at

2022-09-06 08:54:44 UTC

NP-MRD ID

NP0229023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Cumingianoside G belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Cumingianoside G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210542D          

 46 51  0  0  1  0            999 V2000
   -0.0584   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1866   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8211   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -1.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3979    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2063    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4267    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5222    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12  2  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  1  0  0  0
 12 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
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 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
 32 45  1  0  0  0  0
 20 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END

     RDKit          2D

108113  0  0  0  0  0  0  0  0999 V2000
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   -2.4086   -3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9086   -5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 48  1  0
  1 49  1  0
  2 50  1  6
  3 51  1  0
  3 52  1  0
  4 53  1  1
  5 54  1  0
  6 55  1  1
  7 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 12 64  1  6
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 16 69  1  0
 16 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  6
 22 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  1
 26 84  1  0
 28 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  6
 31 92  1  0
 31 93  1  0
 32 94  1  1
 34 95  1  1
 36 96  1  1
 37 97  1  0
 37 98  1  0
 38 99  1  0
 39100  1  6
 40101  1  0
 41102  1  1
 42103  1  0
 43104  1  6
 44105  1  0
 46106  1  0
 46107  1  0
 46108  1  0
M  END


  Mrv1652309062210542D          

 46 51  0  0  1  0            999 V2000
   -0.0584   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1866   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8211   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -1.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3979    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    2.9353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5510    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    4.3420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2994    4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    5.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    4.4872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9237    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.8565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9873    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.0805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4267    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5222    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12  2  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  1  0  0  0
 12 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
 32 45  1  0  0  0  0
 20 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0229023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@]23C[C@@]12CC[C@@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O10/c1-18(14-20(38)29(43)32(4,5)44)19-8-13-36-17-35(19,36)12-9-22-33(6)11-10-24(39)31(2,3)23(33)15-25(34(22,36)7)46-30-28(42)27(41)26(40)21(16-37)45-30/h18-30,37-44H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,23+,24-,25-,26-,27+,28-,29+,30+,33-,34+,35+,36-/m1/s1

> <INCHI_KEY>
BNLZRGXSUIQLIM-VHUHGRMBSA-N

> <FORMULA>
C36H62O10

> <MOLECULAR_WEIGHT>
654.882

> <EXACT_MASS>
654.434298196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
37.36766647453858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,3R,5R,7R,10S,11R,14S,15R)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
1.3306732489999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.865336980206742

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.149035257586483

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351467437213075

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
169.67110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,3R,5R,7R,10S,11R,14S,15R)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.109  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.689  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.215  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.160  -2.485   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.580  -3.912   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.686  -2.275   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.266  -0.848   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.631  -3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.576  -4.706   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.415  -4.436   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.847  -2.545   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.256  -0.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.172   1.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.102   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.318   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.311  -0.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.795  -0.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.788  -1.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.304  -1.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.827   0.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.343   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.820  -0.949   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.336  -0.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.852  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.375   1.041   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.891   1.312   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.382   2.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.714   2.992   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.852   3.664   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.866   1.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.873   3.125   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.357   2.854   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.365   4.031   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.888   5.479   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.895   6.657   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.418   8.105   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.426   9.282   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.949  10.731   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.934   8.376   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.458   9.824   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.927   7.199   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.443   7.470   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.404   5.750   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.397   4.573   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.834   1.405   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.841   2.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   45                                             
CONECT   16   15   17                                                       
CONECT   17   16   12   15   18                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   45                                                  
CONECT   21   20   22   23   30                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   32   20   15   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₁₀

Average Mass

654.8820 Da

Monoisotopic Mass

654.43430 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@]23C[C@@]12CC[C@@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C

InChI Identifier

InChI=1S/C36H62O10/c1-18(14-20(38)29(43)32(4,5)44)19-8-13-36-17-35(19,36)12-9-22-33(6)11-10-24(39)31(2,3)23(33)15-25(34(22,36)7)46-30-28(42)27(41)26(40)21(16-37)45-30/h18-30,37-44H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,23+,24-,25-,26-,27+,28-,29+,30+,33-,34+,35+,36-/m1/s1

InChI Key

BNLZRGXSUIQLIM-VHUHGRMBSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
24-hydroxysteroid
Cholane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

102062668

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0229023)

MOL for NP0229023 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0229023 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0229023 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0229023 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0229023 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0229023 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0229023 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0229023 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0229023 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0229023 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,3r,5r,7r,10s,11r,14s,15r)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)