Np mrd loader

Showing NP-Card for rubiarboside G 28-acetate (NP0036220)

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Record Information
Version2.0
Created at2021-06-20 19:27:03 UTC
Updated at2021-06-30 00:07:46 UTC
NP-MRD IDNP0036220
Secondary Accession NumbersNone
Natural Product Identification
Common Namerubiarboside G 28-acetate
Provided ByJEOL DatabaseJEOL Logo
DescriptionRubiarboside G 28-acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. rubiarboside G 28-acetate is found in Rubia yunnanensis. rubiarboside G 28-acetate was first documented in 2011 (Fan, J. -T., et al.). Based on a literature review very few articles have been published on rubiarboside G 28-acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0036220 (rubiarboside G 28-acetate)


  Mrv1652306202121273D          

131137  0  0  0  0            999 V2000
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    2.0832    0.4027   -0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0036220 (rubiarboside G 28-acetate)

     RDKit          3D

131137  0  0  0  0  0  0  0  0999 V2000
   -6.5671   -6.9052   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -6.8345    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -7.7670    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0036220 (rubiarboside G 28-acetate)


  Mrv1652306202121273D          

131137  0  0  0  0            999 V2000
   -6.5671   -6.9052   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -6.8345    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9199   -5.5847    1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -5.3940    2.3555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3988   -3.9557    2.9311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4701   -3.8190    4.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9486   -1.1561    3.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -2.4203    2.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2491    1.0903    0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    2.2958   -0.4610 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2495    2.0512   -1.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    3.2478   -2.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0471    2.9087   -4.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6703    2.5080   -4.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    2.0503   -5.4449 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2993    3.1201   -6.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    2.7038   -7.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    3.8826   -8.6743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0747    4.9004   -8.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.1633   -7.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0489    1.6989   -8.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.0148   -6.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0035    0.5788   -6.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4658   -5.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8595    0.3432   -4.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335    3.7755   -2.5150 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0031    4.9992   -3.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    4.0077   -1.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5518    4.3766   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    2.7562   -0.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1119    3.0516    1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.3749    1.6702 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8428   -1.5143    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686    0.2290    2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -0.8569    1.9405 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3048   -1.9946    2.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1296   -2.1898    3.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1130   -3.3128    4.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740   -7.9110   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6254   -6.6973   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1479   -6.1901   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   -5.6474    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008   -6.1249    3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502   -4.6962    4.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -2.9661    4.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -4.5848    3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -3.5282    4.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -0.2529    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -1.2087    4.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -0.9878    3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -3.4209    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -0.1807   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   -0.3975    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -1.3422   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -3.9867   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -4.6105    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -3.4480   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868   -1.8391    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -3.3670    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7288   -0.8296    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9538   -4.0193    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2130   -2.4015    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579   -2.7661    3.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8509   -5.6194    3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0636   -5.7901    5.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509   -4.2800    5.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4052   -5.7305    5.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3127   -3.3079    4.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8941   -4.9785    4.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7170   -4.0254    3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -2.3863   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -2.7069   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -3.3494    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.8926    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -0.2234   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -0.3767   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    1.2657   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.6571    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    3.0561   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    3.9927   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0036220

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C5=C([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]7([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]7(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,41+,42-,43+,44+/m0/s1

> <INCHI_KEY>
IWIDIYBHYIVHDJ-CDWPMCCOSA-N

> <FORMULA>
C44H72O15

> <MOLECULAR_WEIGHT>
841.045

> <EXACT_MASS>
840.487121618

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.22617800912782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,5R,6S,8R,9R,10R,14S,17S,19R,21S)-8,21-dihydroxy-2,10,14,18,18-pentamethyl-6-(propan-2-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-5-yl]methyl acetate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.39126617899999927

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431751987490276

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910101012151223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8426088975066106

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
210.91860000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,5R,6S,8R,9R,10R,14S,17S,19R,21S)-8,21-dihydroxy-6-isopropyl-2,10,14,18,18-pentamethyl-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-5-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0036220 (rubiarboside G 28-acetate)

     RDKit          3D

131137  0  0  0  0  0  0  0  0999 V2000
   -6.5671   -6.9052   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -6.8345    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -7.7670    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0036220 (rubiarboside G 28-acetate)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.567  -6.905  -0.699  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.814  -6.835   0.594  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.199  -7.767   1.091  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.920  -5.585   1.122  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.223  -5.394   2.356  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.399  -3.956   2.931  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.470  -3.819   4.157  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.979  -3.653   3.775  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.677  -2.456   2.818  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.949  -1.156   3.654  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.156  -2.420   2.318  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.947  -1.420   1.147  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.007  -0.876   0.505  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.453  -1.239   0.733  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.622  -2.558   1.531  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.205  -3.714   0.572  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.097  -2.739   2.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.253  -2.715   0.998  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.481  -1.408   0.487  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.463  -3.191   1.820  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.918  -3.649   3.207  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.819  -4.728   3.865  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.327  -5.149   5.252  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.266  -4.227   4.002  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.524  -1.181   0.684  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.924  -2.472  -0.074  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.651   0.007  -0.309  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.083   0.403  -0.644  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.885   0.770   0.603  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.249   1.090   0.289  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.433   2.296  -0.461  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.250   2.051  -1.851  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.398   3.248  -2.640  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.047   2.909  -4.095  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.670   2.508  -4.144  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.289   2.050  -5.445  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.299   3.120  -6.384  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.892   2.704  -7.700  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.054   3.883  -8.674  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.075   4.900  -8.475  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.455   2.163  -7.667  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.049   1.699  -8.957  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.362   1.015  -6.661  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.004   0.579  -6.570  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.873   1.466  -5.297  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.860   0.343  -4.399  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.833   3.776  -2.515  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.003   4.999  -3.231  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.168   4.008  -1.038  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.552   4.377  -0.924  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.881   2.756  -0.212  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.112   3.052   1.174  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.880  -0.375   1.670  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.843  -1.514   1.265  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.469   0.229   2.980  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.401  -0.857   1.940  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.305  -1.995   2.970  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.130  -2.190   3.462  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.113  -3.313   4.345  0.00  0.00           O+0
HETATM   60  H   UNK     0      -6.474  -7.911  -1.118  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.625  -6.697  -0.522  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.148  -6.190  -1.411  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.173  -5.647   2.211  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.601  -6.125   3.080  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.550  -4.696   4.806  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.781  -2.966   4.772  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.601  -4.585   3.341  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.438  -3.528   4.719  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.574  -0.253   3.163  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.461  -1.209   4.634  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.006  -0.988   3.867  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.940  -3.421   1.918  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.874  -0.181  -0.319  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.949  -0.398   1.231  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.932  -1.342  -0.249  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.013  -3.987  -0.112  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.886  -4.611   1.101  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.360  -3.448  -0.072  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.287  -1.839   2.603  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.089  -3.367   0.138  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.729  -0.830   1.228  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.954  -4.019   1.297  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.213  -2.401   1.944  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.958  -2.766   3.864  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.851  -5.619   3.228  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.064  -5.790   5.750  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.151  -4.280   5.894  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.405  -5.731   5.192  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.313  -3.308   4.596  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.894  -4.979   4.493  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.717  -4.025   3.025  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.879  -2.386  -0.592  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.185  -2.707  -0.852  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.983  -3.349   0.576  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.153   0.893   0.111  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.140  -0.223  -1.253  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.594  -0.377  -1.219  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.028   1.266  -1.317  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.424   1.657   1.060  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.727   3.056  -0.101  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.674   3.993  -2.283  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.193   3.779  -4.743  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.671   2.078  -4.445  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.989   1.263  -5.755  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.583   1.920  -8.037  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.986   3.545  -9.714  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.034   4.350  -8.532  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.259   4.596  -8.912  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.251   2.948  -7.368  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.777   1.196  -8.796  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.926   0.144  -7.019  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.034  -0.000  -5.781  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.191   2.211  -4.869  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.351   0.648  -3.609  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.543   3.052  -2.936  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.874   5.345  -2.948  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.602   4.864  -0.650  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.745   4.345   0.035  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.589   1.962  -0.482  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.834   2.245   1.654  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.790  -2.360   1.958  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.658  -1.888   0.259  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.885  -1.173   1.276  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.623  -0.531   3.752  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.445   0.695   2.806  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.808   1.000   3.392  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.914   0.013   2.414  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.694  -2.939   2.574  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.924  -1.785   3.848  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.399  -1.308   4.051  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.498  -3.108   5.074  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   63   64                                             
CONECT    6    7    5   17   21                                             
CONECT    7    8    6   65   66                                             
CONECT    8    9    7   67   68                                             
CONECT    9   11   15    8   10                                             
CONECT   10    9   69   70   71                                             
CONECT   11   58   12    9   72                                             
CONECT   12   25   11   13                                                  
CONECT   13   12   14   73                                                  
CONECT   14   15   13   74   75                                             
CONECT   15   14    9   17   16                                             
CONECT   16   15   76   77   78                                             
CONECT   17   15   18   79    6                                             
CONECT   18   17   20   19   80                                             
CONECT   19   18   81                                                       
CONECT   20   21   18   82   83                                             
CONECT   21   20   22    6   84                                             
CONECT   22   21   23   24   85                                             
CONECT   23   22   86   87   88                                             
CONECT   24   22   89   90   91                                             
CONECT   25   27   56   12   26                                             
CONECT   26   25   92   93   94                                             
CONECT   27   28   25   95   96                                             
CONECT   28   27   29   97   98                                             
CONECT   29   53   30   28   99                                             
CONECT   30   29   31                                                       
CONECT   31   51   32   30  100                                             
CONECT   32   33   31                                                       
CONECT   33   47   32   34  101                                             
CONECT   34   35   33  102  103                                             
CONECT   35   34   36                                                       
CONECT   36   45   37   35  104                                             
CONECT   37   38   36                                                       
CONECT   38   41   37   39  105                                             
CONECT   39   40   38  106  107                                             
CONECT   40   39  108                                                       
CONECT   41   42   43   38  109                                             
CONECT   42   41  110                                                       
CONECT   43   44   45   41  111                                             
CONECT   44   43  112                                                       
CONECT   45   46   36   43  113                                             
CONECT   46   45  114                                                       
CONECT   47   49   33   48  115                                             
CONECT   48   47  116                                                       
CONECT   49   51   47   50  117                                             
CONECT   50   49  118                                                       
CONECT   51   31   49   52  119                                             
CONECT   52   51  120                                                       
CONECT   53   29   56   54   55                                             
CONECT   54   53  121  122  123                                             
CONECT   55   53  124  125  126                                             
CONECT   56   53   25   57  127                                             
CONECT   57   56   58  128  129                                             
CONECT   58   57   11   59  130                                             
CONECT   59   58  131                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   26                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   31                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   36                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   45                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
CONECT  123   54                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
CONECT  126   55                                                            
CONECT  127   56                                                            
CONECT  128   57                                                            
CONECT  129   57                                                            
CONECT  130   58                                                            
CONECT  131   59                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  274    0
END
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3D PDB for NP0036220 (rubiarboside G 28-acetate)

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SMILES for NP0036220 (rubiarboside G 28-acetate)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C5=C([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]7([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]7(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0036220 (rubiarboside G 28-acetate)
InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,41+,42-,43+,44+/m0/s1
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View in JSmol
Synonyms
ValueSource
28-Acetoxy-3beta,7beta,19alpha-trihydroxyarbor- 9(11)-en-3-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosideChEBI
28-Acetoxy-3b,7b,19a-trihydroxyarbor- 9(11)-en-3-O-b-D-glucopyranosyl-(1->6)-b-D-glucopyranosideGenerator
28-Acetoxy-3β,7β,19α-trihydroxyarbor- 9(11)-en-3-O-β-D-glucopyranosyl-(1->6)-β-D-glucopyranosideGenerator
Rubiarboside g 28-acetic acidGenerator
Chemical FormulaC44H72O15
Average Mass841.0450 Da
Monoisotopic Mass840.48712 Da
IUPAC Name[(1S,2S,5R,6S,8R,9R,10R,14S,17S,19R,21S)-8,21-dihydroxy-2,10,14,18,18-pentamethyl-6-(propan-2-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-5-yl]methyl acetate
Traditional Name[(1S,2S,5R,6S,8R,9R,10R,14S,17S,19R,21S)-8,21-dihydroxy-6-isopropyl-2,10,14,18,18-pentamethyl-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-5-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C5=C([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]7([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]7(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,41+,42-,43+,44+/m0/s1
InChI KeyIWIDIYBHYIVHDJ-CDWPMCCOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Rubia yunnanensisJEOL database
    • Fan, J. -T., et al, J. Nat. Prod. 74, 2069 (2011)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Steroid ester
    • 

  • 15-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 1-hydroxysteroid
    • 

  • Delta-5-steroid
    • 

  • Steroid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.55ALOGPS
logP0.39ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity210.92 m³·mol⁻¹ChemAxon
Polarizability93.23 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26635947  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID69508  
Good Scents IDNot Available
References
General References
  1. Fan, J. -T., et al. (2011). Fan, J. -T., et al, J. Nat. Prod. 74, 2069 (2011). J. Nat. Prod..