NP-MRD: Showing NP-Card for Hoodistanaloside B (NP0081827)

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Record Information

Version

2.0

Created at

2022-04-29 02:54:03 UTC

Updated at

2022-04-29 02:54:03 UTC

NP-MRD ID

NP0081827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hoodistanaloside B

Description

(2R,3R,4R,5R,6S)-6-{[(2R,3R,4S,6R)-6-{[(3S,3aR,5aS,5bR,8S,10aS,10bS)-10-formyl-10b-hydroxy-3a,5b-dimethyl-3-[(1S)-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,8H,9H,10aH,10bH-cyclopenta[a]fluoren-8-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Hoodistanaloside B is found in Hoodia gordonii . Based on a literature review very few articles have been published on (2R,3R,4R,5R,6S)-6-{[(2R,3R,4S,6R)-6-{[(3S,3aR,5aS,5bR,8S,10aS,10bS)-10-formyl-10b-hydroxy-3a,5b-dimethyl-3-[(1S)-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,8H,9H,10aH,10bH-cyclopenta[a]fluoren-8-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl (2E)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204542D          

 63 69  0  0  1  0            999 V2000
    0.3704   -1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0187   -0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.0629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4041   -0.1618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6064   -0.9616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0149   -1.5368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2172   -2.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -1.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -1.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7557   -2.2376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5687   -2.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0083   -1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -2.1603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0173   -2.3626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7028   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431   -2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -3.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2381   -3.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -2.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8689   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -1.7140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2947   -2.0782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3494   -2.9014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6639   -3.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0897   -3.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802   -1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -1.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7752   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5155   -3.1707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2010   -2.7117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1463   -1.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4060   -1.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3512   -0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8318   -1.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7770   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9413   -3.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960   -3.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3105   -4.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7363   -4.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7910   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5313   -5.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4218   -3.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702   -3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   -0.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7594   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123   -3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -2.8585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9535   -2.8269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3784   -3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600   -3.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037   -4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  6  9  1  1  0  0  0
  5 10  1  1  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 36 39  1  1  0  0  0
 39 40  1  0  0  0  0
 35 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 34 48  1  1  0  0  0
 26 49  1  6  0  0  0
 49 50  1  0  0  0  0
 22 51  1  0  0  0  0
 51 52  1  0  0  0  0
 19 52  1  0  0  0  0
 52 53  2  0  0  0  0
 54 53  1  1  0  0  0
 18 54  1  0  0  0  0
 54 55  1  0  0  0  0
 15 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 14 57  1  0  0  0  0
 55 58  1  6  0  0  0
 53 59  1  0  0  0  0
 59 60  2  0  0  0  0
 19 61  1  6  0  0  0
 15 62  1  6  0  0  0
 13 63  1  1  0  0  0
M  END

     RDKit          3D

135141  0  0  0  0  0  0  0  0999 V2000
  -13.5338    4.8050   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9870    3.5332    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2632    1.8953    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0224    1.1797    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9746    1.4383    0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4455    0.2614    1.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2606    0.5455    2.0435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6942    0.7500    3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3218   -0.4386    1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1919   -1.9457    0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -2.0311    0.5339 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4525   -0.3413   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9126    0.4038   -1.7427 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5810    1.7486   -1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607   -0.6999   -1.4565 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.8821   -1.7922   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0250   -0.6716    0.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292204542D          

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M  END
> <DATABASE_ID>
NP0081827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4C(C=O)=C3C2)[C@H](C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H72O17/c1-10-21(2)41(53)62-39-24(5)59-43(37(52)40(39)56-9)63-38-23(4)57-32(18-30(38)55-8)60-25-11-14-44(6)28-12-15-45(7)27(13-16-46(45,54)33(28)26(19-47)29(44)17-25)22(3)58-42-36(51)35(50)34(49)31(20-48)61-42/h10,19,22-25,27-28,30-40,42-43,48-52,54H,11-18,20H2,1-9H3/b21-10+/t22-,23+,24+,25-,27+,28-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39+,40+,42+,43-,44+,45+,46-/m0/s1

> <INCHI_KEY>
FDUAQIONTUDZAQ-CDLIKINKSA-N

> <FORMULA>
C46H72O17

> <MOLECULAR_WEIGHT>
897.065

> <EXACT_MASS>
896.476950858

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
97.38847649893938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-6-{[(2R,3R,4S,6R)-6-{[(3S,3aR,5aS,5bR,8S,10aS,10bS)-10-formyl-10b-hydroxy-3a,5b-dimethyl-3-[(1S)-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,8H,9H,10aH,10bH-cyclopenta[a]fluoren-8-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.305521870666672

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.526639583546942

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.975687342194203

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415398227

> <JCHEM_POLAR_SURFACE_AREA>
238.58999999999995

> <JCHEM_REFRACTIVITY>
222.68270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-6-{[(2R,3R,4S,6R)-6-{[(3S,3aR,5aS,5bR,8S,10aS,10bS)-10-formyl-10b-hydroxy-3a,5b-dimethyl-3-[(1S)-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,10aH-cyclopenta[a]fluoren-8-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       0.691  -3.523   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.413  -2.449   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.035  -0.956   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.139   0.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.621  -0.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.999  -1.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.894  -2.869   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.272  -4.362   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.480  -2.214   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.725   0.771   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.761   1.610   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.866   2.684   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.173  -3.103   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.277  -4.177   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.795  -3.915   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.615  -2.611   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.154  -2.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.873  -4.033   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.366  -4.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.645  -3.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.027  -4.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.129  -5.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.511  -6.450   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.791  -5.593   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.689  -4.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.968  -3.199   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.350  -3.879   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.452  -5.416   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.173  -6.273   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.834  -6.096   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.630  -3.023   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.012  -3.702   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.114  -5.239   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.496  -5.919   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.775  -5.062   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673  -3.525   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.291  -2.846   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.189  -1.309   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      23.953  -2.669   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      23.850  -1.132   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.157  -5.742   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      24.259  -7.278   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.980  -8.135   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      25.641  -7.958   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.743  -9.495   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.125 -10.175   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.921  -7.101   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.598  -7.455   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.866  -1.663   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.484  -0.983   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.850  -6.627   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.468  -5.947   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.038  -6.519   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.052  -5.336   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.513  -5.277   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.440  -6.381   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.058  -5.701   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.085  -6.707   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.660  -8.012   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.764  -9.085   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.103  -2.893   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.938  -2.635   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.551  -1.610   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4   12                                                       
CONECT   12   11                                                            
CONECT   13    1   14   63                                                  
CONECT   14   13   15   57                                                  
CONECT   15   14   16   55   62                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   54                                                  
CONECT   19   18   20   52   61                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   51                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   49                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39                                                            
CONECT   41   35   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48   34                                                            
CONECT   49   26   50                                                       
CONECT   50   49                                                            
CONECT   51   22   52                                                       
CONECT   52   51   19   53                                                  
CONECT   53   52   54   59                                                  
CONECT   54   53   18   55                                                  
CONECT   55   54   15   56   58                                             
CONECT   56   55   57                                                       
CONECT   57   56   14                                                       
CONECT   58   55                                                            
CONECT   59   53   60                                                       
CONECT   60   59                                                            
CONECT   61   19                                                            
CONECT   62   15                                                            
CONECT   63   13                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R,5R,6S)-6-{[(2R,3R,4S,6R)-6-{[(3S,3ar,5as,5BR,8S,10as,10BS)-10-formyl-10b-hydroxy-3a,5b-dimethyl-3-[(1S)-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1H,2H,3H,3ah,4H,5H,5ah,5BH,6H,7H,8H,9H,10ah,10BH-cyclopenta[a]fluoren-8-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₄₆H₇₂O₁₇

Average Mass

897.0650 Da

Monoisotopic Mass

896.47695 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4C(C=O)=C3C2)[C@H](C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC)[C@H]1O

InChI Identifier

InChI=1S/C46H72O17/c1-10-21(2)41(53)62-39-24(5)59-43(37(52)40(39)56-9)63-38-23(4)57-32(18-30(38)55-8)60-25-11-14-44(6)28-12-15-45(7)27(13-16-46(45,54)33(28)26(19-47)29(44)17-25)22(3)58-42-36(51)35(50)34(49)31(20-48)61-42/h10,19,22-25,27-28,30-40,42-43,48-52,54H,11-18,20H2,1-9H3/b21-10+/t22-,23+,24+,25-,27+,28-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39+,40+,42+,43-,44+,45+,46-/m0/s1

InChI Key

FDUAQIONTUDZAQ-CDLIKINKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hoodia gordonii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Aldehyde
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
logP	2.03	ALOGPS
logP	2.31	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	238.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	222.68 m³·mol⁻¹	ChemAxon
Polarizability	97.39 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162927536

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hoodistanaloside B (NP0081827)

MOL for NP0081827 (Hoodistanaloside B)

3D MOL for NP0081827 (Hoodistanaloside B)

3D SDF for NP0081827 (Hoodistanaloside B)

3D-SDF for NP0081827 (Hoodistanaloside B)

PDB for NP0081827 (Hoodistanaloside B)

3D PDB for NP0081827 (Hoodistanaloside B)

SMILES for NP0081827 (Hoodistanaloside B)

INCHI for NP0081827 (Hoodistanaloside B)

Structure for NP0081827 (Hoodistanaloside B)

3D Structure for NP0081827 (Hoodistanaloside B)