NP-MRD: Showing NP-Card for asiaticoside B (NP0032463)

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Record Information

Version

2.0

Created at

2021-06-19 23:15:36 UTC

Updated at

2021-06-30 00:01:39 UTC

NP-MRD ID

NP0032463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

asiaticoside B

Provided By

JEOL Database JEOL Logo

Description

CHEMBL449193 belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. asiaticoside B is found in Actaea asiatica and Centella asiatica (L.) URBAN . asiaticoside B was first documented in 2006 (Gao, J., et al.). Based on a literature review very few articles have been published on CHEMBL449193.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101153D          

100106  0  0  0  0            999 V2000
   -1.5539    1.7564    5.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    0.4769    4.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -0.6359    4.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    0.7419    2.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -0.4023    2.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3865   -1.0911    1.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2326   -1.1206    0.5542 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4404   -0.2211    0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6519   -1.7147    0.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3545   -2.3113    1.5715 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8502   -2.4497    1.3367 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1451   -3.2604    0.0731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5685   -3.3181   -0.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323   -4.5905    0.2352 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9332   -4.9284    1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9633   -4.4409    2.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3189   -5.0891    2.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5394   -6.2321    2.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3995   -5.5314    0.6902 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7758   -5.5846    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221   -4.5543   -0.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7978   -4.8944   -1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -2.6317   -1.1964 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1491   -1.2828   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -3.5892   -2.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -2.4880   -0.9357 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1485   -1.9552   -2.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2896   -1.6756   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -1.3211   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -1.1168   -0.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1217   -0.6473   -1.4523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3000    0.0894   -0.7646 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8352    2.4383   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    3.6748   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0554    3.5687   -3.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3317    2.9539   -3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    4.9410   -3.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824    2.5235    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    1.3923    1.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8529    0.9702    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    0.1968    0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3679    0.0470    0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6314    2.2806    4.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    2.3810    4.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0207   -3.3517    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1187   -4.3823    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -6.6224    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132   -6.5504    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7482   -5.6438   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383   -3.5448   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700   -4.2443   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -0.8758   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002   -0.5256   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -1.3958   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8049   -3.7703   -2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9910   -1.7962   -2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -2.5196    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -2.8969    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -3.2581   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -1.4849   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1971    2.9339   -3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730    2.8662   -4.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5055    1.9528   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2082    3.5635   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    5.3981   -3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    4.8564   -4.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348    5.6264   -3.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    3.4644    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    1.7625    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    0.5689    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6480    0.1980    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.7022    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 29  1  0  0  0  0
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M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202101153D          

100106  0  0  0  0            999 V2000
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  9 10  1  0  0  0  0
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  4  2  1  0  0  0  0
  9  7  1  0  0  0  0
  2  1  1  0  0  0  0
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  2  3  2  0  0  0  0
 28 29  2  0  0  0  0
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 14 13  1  0  0  0  0
 14 60  1  6  0  0  0
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 40 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@@]33C(=C([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@]4([H])OC(=C([H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h10,13,18-19,21,23-24,26-28,30-32,39,41-42H,9,11-12,14-17H2,1-8H3/t19-,21-,23+,24+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+/m1/s1

> <INCHI_KEY>
OICQARGRQPYOBP-CTECLONPSA-N

> <FORMULA>
C37H54O9

> <MOLECULAR_WEIGHT>
642.83

> <EXACT_MASS>
642.376783319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.61012199126452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5R,6S,10S,12S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-(2-methylpropanoyl)-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosa-7,13-dien-3-yl acetate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.4960309449999984

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403222488691402

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246264969918705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668373

> <JCHEM_POLAR_SURFACE_AREA>
131.75000000000003

> <JCHEM_REFRACTIVITY>
170.96140000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R,6S,10S,12S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-(2-methylpropanoyl)-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosa-7,13-dien-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
   -1.5539    1.7564    5.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 91  1  0
M  END

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      -1.554   1.756   5.074  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.647   0.477   4.301  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.692  -0.636   4.805  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.675   0.742   2.966  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.772  -0.402   2.087  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.387  -1.091   1.959  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.233  -1.121   0.554  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.440  -0.221   0.328  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.652  -1.715   0.366  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.354  -2.311   1.571  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.850  -2.450   1.337  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.145  -3.260   0.073  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.569  -3.318  -0.101  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.132  -4.590   0.235  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.933  -4.928   1.608  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.963  -4.441   2.471  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.319  -5.089   2.155  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.539  -6.232   2.992  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.399  -5.531   0.690  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.776  -5.585   0.286  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.622  -4.554  -0.180  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.798  -4.894  -1.566  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.484  -2.632  -1.196  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.149  -1.283  -1.556  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.735  -3.589  -2.387  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.941  -2.488  -0.936  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.149  -1.955  -2.151  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.290  -1.676  -1.838  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.709  -1.321  -0.607  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.192  -1.117  -0.308  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.722  -2.514   0.144  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.122  -0.647  -1.452  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.300   0.089  -0.765  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.486   1.307  -1.487  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.835   2.438  -0.800  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.162   3.675  -1.606  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.516   4.717  -1.052  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.055   3.569  -3.127  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.332   2.954  -3.692  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.798   4.941  -3.748  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.882   2.523   0.537  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.559   1.392   1.458  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.853   0.970   2.168  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.924   0.197   0.734  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.368   0.047   0.731  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.708   1.389   0.283  0.00  0.00           C+0
HETATM   47  H   UNK     0      -0.631   2.281   4.812  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.426   2.381   4.862  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.537   1.533   6.144  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.466  -1.116   2.551  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.491  -2.132   2.290  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.310  -0.624   2.665  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.811   0.373   1.158  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.527   0.313  -0.612  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.920  -3.296   1.784  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.212  -1.701   2.469  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.309  -2.932   2.208  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.322  -1.462   1.274  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.737  -4.273   0.205  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.620  -5.353  -0.365  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.661  -4.654   3.502  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.021  -3.352   2.357  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.119  -4.382   2.405  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.382  -6.622   2.691  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.013  -6.550   0.563  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.748  -5.644  -0.691  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.038  -3.545  -0.069  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.270  -4.244  -2.068  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.758  -0.876  -2.494  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.000  -0.526  -0.782  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.230  -1.396  -1.697  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.350  -3.180  -3.326  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.255  -4.560  -2.220  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.805  -3.770  -2.539  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.556  -3.504  -0.752  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.174  -2.706  -2.949  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.585  -1.041  -2.563  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.991  -1.796  -2.658  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.797  -2.520   0.346  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.221  -2.897   1.036  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.561  -3.258  -0.647  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.497  -1.485  -2.053  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.599   0.019  -2.151  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.223  -0.493  -0.870  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.197   2.934  -3.376  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.273   2.866  -4.782  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.505   1.953  -3.284  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.208   3.563  -3.445  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.899   5.398  -3.321  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.654   4.856  -4.830  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.635   5.626  -3.571  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.165   3.464   1.008  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.880   1.763   2.233  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.588   0.569   1.460  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.314   1.817   2.688  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.648   0.198   2.917  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.310  -0.702   1.232  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.946   1.661  -0.749  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.620   1.366   0.351  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.021   2.225   0.916  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   45    6    4   50                                             
CONECT    6    7    5   51   52                                             
CONECT    7   29    6    8    9                                             
CONECT    8    9    7   53   54                                             
CONECT    9    8   10   26    7                                             
CONECT   10   11    9   55   56                                             
CONECT   11   12   10   57   58                                             
CONECT   12   11   13   23   59                                             
CONECT   13   12   14                                                       
CONECT   14   21   15   13   60                                             
CONECT   15   16   14                                                       
CONECT   16   17   15   61   62                                             
CONECT   17   19   16   18   63                                             
CONECT   18   17   64                                                       
CONECT   19   21   17   20   65                                             
CONECT   20   19   66                                                       
CONECT   21   14   19   22   67                                             
CONECT   22   21   68                                                       
CONECT   23   24   12   26   25                                             
CONECT   24   23   69   70   71                                             
CONECT   25   23   72   73   74                                             
CONECT   26   23    9   27   75                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   29   78                                                  
CONECT   29    7   30   28                                                  
CONECT   30   45   29   32   31                                             
CONECT   31   30   79   80   81                                             
CONECT   32   33   30   82   83                                             
CONECT   33   44   32   34   84                                             
CONECT   34   33   35                                                       
CONECT   35   34   41   36                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   85                                             
CONECT   39   38   86   87   88                                             
CONECT   40   38   89   90   91                                             
CONECT   41   35   42   92                                                  
CONECT   42   44   41   43   93                                             
CONECT   43   42   94   95   96                                             
CONECT   44   33   45   42   97                                             
CONECT   45   30    5   44   46                                             
CONECT   46   45   98   99  100                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  212    0
END

RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
   -1.5539    1.7564    5.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    0.4769    4.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -0.6359    4.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    0.7419    2.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -0.4023    2.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3865   -1.0911    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -1.1206    0.5542 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4404   -0.2211    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -1.7147    0.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3545   -2.3113    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -2.4497    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -3.2604    0.0731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5685   -3.3181   -0.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323   -4.5905    0.2352 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9332   -4.9284    1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9633   -4.4409    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189   -5.0891    2.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5394   -6.2321    2.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3995   -5.5314    0.6902 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7758   -5.5846    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221   -4.5543   -0.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7978   -4.8944   -1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -2.6317   -1.1964 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1491   -1.2828   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -3.5892   -2.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -2.4880   -0.9357 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1485   -1.9552   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896   -1.6756   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -1.3211   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -1.1168   -0.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7218   -2.5138    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -0.6473   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000    0.0894   -0.7646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4858    1.3067   -1.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    2.4383   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    3.6748   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    4.7170   -1.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    3.5687   -3.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3317    2.9539   -3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    4.9410   -3.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824    2.5235    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    1.3923    1.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8529    0.9702    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    0.1968    0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3679    0.0470    0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7076    1.3893    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    2.2806    4.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    2.3810    4.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    1.5332    6.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.1163    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -2.1325    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -0.6239    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.3729    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    0.3131   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -3.2957    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.7012    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086   -2.9315    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218   -1.4616    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -4.2727    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -5.3525   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611   -4.6536    3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207   -3.3517    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1187   -4.3823    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -6.6224    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132   -6.5504    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7482   -5.6438   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383   -3.5448   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700   -4.2443   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1738   -2.7058   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -1.0406   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -1.7962   -2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -2.5196    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -2.8969    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -3.2581   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -1.4849   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2234   -0.4929   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971    2.9339   -3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730    2.8662   -4.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5055    1.9528   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6348    5.6264   -3.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    3.4644    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    1.7625    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    0.5689    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136    1.8175    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    0.1980    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.7022    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6195    1.3661    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    2.2251    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₄O₉

Average Mass

642.8300 Da

Monoisotopic Mass

642.37678 Da

IUPAC Name

(1S,3R,4R,5R,6S,10S,12S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-(2-methylpropanoyl)-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosa-7,13-dien-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@@]33C(=C([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@]4([H])OC(=C([H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C37H54O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h10,13,18-19,21,23-24,26-28,30-32,39,41-42H,9,11-12,14-17H2,1-8H3/t19-,21-,23+,24+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+/m1/s1

InChI Key

OICQARGRQPYOBP-CTECLONPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea asiatica	JEOL database	Gao, J., et al, J. Nat. Prod. 69, 1500 (2006)
Centella asiatica (L.) URBAN	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Ketone
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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
logP	4.14	ALOGPS
logP	3.5	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.96 m³·mol⁻¹	ChemAxon
Polarizability	72.61 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

17250231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16091660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao, J., et al. (2006). Gao, J., et al, J. Nat. Prod. 69, 1500 (2006) . J. Nat. Prod..

Showing NP-Card for asiaticoside B (NP0032463)

MOL for NP0032463 (asiaticoside B)

3D MOL for NP0032463 (asiaticoside B)

3D SDF for NP0032463 (asiaticoside B)

3D-SDF for NP0032463 (asiaticoside B)

PDB for NP0032463 (asiaticoside B)

3D PDB for NP0032463 (asiaticoside B)

SMILES for NP0032463 (asiaticoside B)

INCHI for NP0032463 (asiaticoside B)

Structure for NP0032463 (asiaticoside B)

3D Structure for NP0032463 (asiaticoside B)