NP-MRD: Showing NP-Card for angudracanoside B (NP0035486)

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Record Information

Version

2.0

Created at

2021-06-20 18:55:07 UTC

Updated at

2021-06-30 00:06:29 UTC

NP-MRD ID

NP0035486

Secondary Accession Numbers

None

Natural Product Identification

Common Name

angudracanoside B

Provided By

JEOL Database JEOL Logo

Description

angudracanoside B is found in Dracaena angustifolia. angudracanoside B was first documented in 2010 (Xu, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120553D          

112119  0  0  0  0            999 V2000
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   -0.8378   -4.6062   -7.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -5.4433   -6.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9118   -4.6558   -5.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4501   -4.0180   -5.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -3.5505   -6.7461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9062   -2.7533   -4.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.4343   -3.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5029   -1.7156   -1.8957 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4031    1.5810   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    1.3976   -2.9855 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.9365    0.0587   -2.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5914    2.4226   -2.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    3.8817   -1.0496 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1818    4.3453   -1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    3.5791    0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8584    4.8497    0.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    4.7091    2.1967 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6964    4.6132    3.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    5.8038    3.5647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0343    5.5163    4.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    7.0004    3.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1401    8.2237    4.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    7.1831    2.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7565    8.2255    2.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5110    5.6507    3.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.6678    2.4982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9268   -0.5237    3.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -1.3797    1.0773 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8285   -2.3825    0.9376 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202120553D          

112119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0035486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@]3([H])[C@@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])C(=C([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O15S/c1-17-8-11-38(48-15-17)18(2)28-25(52-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)50-35-33(30(41)26(16-47-35)53-54(44,45)46)51-34-32(43)31(42)29(40)19(3)49-34/h6,18-19,21-35,39-43H,1,7-16H2,2-5H3,(H,44,45,46)/t18-,19-,21+,22-,23-,24+,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1

> <INCHI_KEY>
UEWOHALPXQIQFD-VOEMNSFWSA-N

> <FORMULA>
C38H58O15S

> <MOLECULAR_WEIGHT>
786.93

> <EXACT_MASS>
786.349642342

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
81.7143653816999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4R,5R,6S)-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-[(1'R,2R,2'R,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-0.27217855220545356

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.147531347846655

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9466040532282314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750475271610184

> <JCHEM_POLAR_SURFACE_AREA>
220.12999999999997

> <JCHEM_REFRACTIVITY>
188.75050000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5R,6S)-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-[(1'R,2R,2'R,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
   -0.8946   -4.7991   -8.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -4.6062   -7.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -5.4433   -6.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -4.6558   -5.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -4.0711   -4.5267 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4501   -4.0180   -5.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -3.5505   -6.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1157   -2.4343   -3.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5029   -1.7156   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -2.7536   -0.7572 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8875    2.8213    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4383    2.6344   -1.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9365    0.0587   -2.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0376    3.8817   -1.0496 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1818    4.3453   -1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    3.5791    0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8584    4.8497    0.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6964    4.6132    3.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    5.8038    3.5647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0343    5.5163    4.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    7.0004    3.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1401    8.2237    4.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    7.1831    2.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7565    8.2255    2.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    5.8915    2.3419 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5110    5.6507    3.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.6678    2.4982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9268   -0.5237    3.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -1.3797    1.0773 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8285   -2.3825    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.9126   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -3.6364   -1.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6310   -5.0245   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -3.7467   -2.5706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1590   -4.8048   -3.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5569   -6.1219   -3.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -5.5725   -9.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -4.1911   -9.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -5.7631   -6.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -6.3479   -6.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -5.2861   -4.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -3.8391   -5.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -3.3700   -7.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113   -2.6007   -6.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -1.8036   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -1.3134   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -0.8751   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -3.3566   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -1.2630    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7541    1.0780   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    2.8438   -2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    3.3119   -2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4510    5.1723   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    2.9530    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.7844    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    6.0112    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    4.6342    4.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    6.3578    4.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    5.2919    5.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    6.8442    4.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    8.1793    4.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    7.5095    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    8.9769    3.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    6.0149    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.5166    3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -0.0426    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -1.4987    3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    0.0850    4.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -0.5837    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807   -1.8934    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -3.2060    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -3.5899   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -2.0682   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -5.6659   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -5.5220   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -4.9936    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -3.8412   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -5.0029   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -6.8045   -4.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -5.9725   -4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -6.6341   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 35  1  0
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 36 37  1  0
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 10  9  1  0
  9 52  1  0
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 27 26  1  1
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 27 28  2  0
  3  2  1  0
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  2  7  1  0
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  7  6  1  0
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 49104  1  0
 48101  1  0
 48102  1  0
 18 74  1  0
 54110  1  0
 54111  1  0
 54112  1  0
 30 82  1  0
  1 55  1  0
  1 56  1  0
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 51105  1  0
 51106  1  0
 51107  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      -0.895  -4.799  -8.707  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.838  -4.606  -7.380  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.633  -5.443  -6.414  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.912  -4.656  -5.138  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.624  -4.071  -4.527  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.450  -4.018  -5.470  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.027  -3.551  -6.746  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.906  -2.753  -4.035  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.116  -2.434  -3.084  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.503  -1.716  -1.896  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.561  -2.754  -0.757  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.661  -2.058   0.626  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.201  -3.030   1.690  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.151  -2.484   3.078  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.413  -1.426   3.448  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.594  -0.819   4.817  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.171   0.591   4.671  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.209   1.239   5.942  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.389   1.460   3.685  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.117   0.774   2.327  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.776   1.560   1.519  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.317   2.859   1.150  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.888   2.821   0.381  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.764   2.159  -0.879  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.438   2.634  -1.699  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.403   1.581  -1.713  0.00  0.00           O+0
HETATM   27  S   UNK     0       2.397   1.398  -2.986  0.00  0.00           S+0
HETATM   28  O   UNK     0       2.937   0.059  -2.926  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.735   1.892  -4.171  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.591   2.423  -2.650  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.038   3.882  -1.050  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.182   4.345  -1.800  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.468   3.579   0.394  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.858   4.850   0.968  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.587   4.709   2.197  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.696   4.613   3.313  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.943   5.804   3.565  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.034   5.516   4.756  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.867   7.000   3.833  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.140   8.224   4.003  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.810   7.183   2.640  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.757   8.226   2.938  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.568   5.891   2.342  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.511   5.651   3.399  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.518  -0.668   2.498  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.927  -0.524   3.138  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.660  -1.380   1.077  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.829  -2.382   0.938  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.959  -2.913  -0.497  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.691  -3.636  -1.011  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.631  -5.024  -0.355  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.727  -3.747  -2.571  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.159  -4.805  -3.256  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.557  -6.122  -3.540  0.00  0.00           C+0
HETATM   55  H   UNK     0      -1.521  -5.572  -9.140  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.312  -4.191  -9.393  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.582  -5.763  -6.860  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.063  -6.348  -6.174  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.444  -5.286  -4.416  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.609  -3.839  -5.374  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.925  -3.370  -7.346  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.511  -2.601  -6.646  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.859  -1.804  -3.584  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.498  -1.313  -2.112  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.142  -0.875  -1.630  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.466  -3.357  -0.913  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.415  -1.263   0.526  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.674  -3.982   1.699  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.246  -3.260   1.447  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.809  -2.969   3.797  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.271  -1.415   5.443  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.353  -0.803   5.369  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.210   0.516   4.324  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.294   1.319   6.263  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.549   1.811   4.134  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.968   2.379   3.532  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.071   0.673   1.794  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.076   3.426   2.046  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.685   2.388  -1.426  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.754   1.078  -0.712  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.109   2.844  -2.722  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.184   3.312  -2.504  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.309   4.702  -1.069  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.451   5.172  -1.344  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.370   2.953   0.368  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.176   3.784   2.186  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.296   6.011   2.703  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.584   4.634   4.560  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.630   6.358   4.973  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.624   5.292   5.652  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.460   6.844   4.743  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.694   8.179   4.869  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.245   7.510   1.758  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.210   8.977   3.247  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.152   6.015   1.423  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.945   6.517   3.547  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.629  -0.043   2.448  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.337  -1.499   3.425  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.926   0.085   4.047  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.888  -0.584   0.359  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.781  -1.893   1.169  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.720  -3.206   1.651  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.822  -3.590  -0.551  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.210  -2.068  -1.151  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.429  -5.666  -0.743  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.328  -5.522  -0.530  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.789  -4.994   0.724  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.763  -3.841  -2.922  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.034  -5.003  -2.625  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.093  -6.805  -4.095  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.470  -5.973  -4.124  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.838  -6.634  -2.617  0.00  0.00           H+0
CONECT    1    2   55   56                                                  
CONECT    2    3    7    1                                                  
CONECT    3    4    2   57   58                                             
CONECT    4    5    3   59   60                                             
CONECT    5   53    4    6    8                                             
CONECT    6    7    5                                                       
CONECT    7    2    6   61   62                                             
CONECT    8    9    5                                                       
CONECT    9   10   52    8   63                                             
CONECT   10    9   11   64   65                                             
CONECT   11   50   10   12   66                                             
CONECT   12   13   47   11   67                                             
CONECT   13   14   12   68   69                                             
CONECT   14   15   13   70                                                  
CONECT   15   16   45   14                                                  
CONECT   16   17   15   71   72                                             
CONECT   17   19   16   18   73                                             
CONECT   18   17   74                                                       
CONECT   19   17   20   75   76                                             
CONECT   20   19   45   21   77                                             
CONECT   21   20   22                                                       
CONECT   22   33   23   21   78                                             
CONECT   23   24   22                                                       
CONECT   24   25   23   79   80                                             
CONECT   25   31   24   26   81                                             
CONECT   26   25   27                                                       
CONECT   27   26   30   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   82                                                       
CONECT   31   33   25   32   83                                             
CONECT   32   31   84                                                       
CONECT   33   22   31   34   85                                             
CONECT   34   35   33                                                       
CONECT   35   43   36   34   86                                             
CONECT   36   35   37                                                       
CONECT   37   36   39   38   87                                             
CONECT   38   37   88   89   90                                             
CONECT   39   37   41   40   91                                             
CONECT   40   39   92                                                       
CONECT   41   42   39   43   93                                             
CONECT   42   41   94                                                       
CONECT   43   35   41   44   95                                             
CONECT   44   43   96                                                       
CONECT   45   20   15   47   46                                             
CONECT   46   45   97   98   99                                             
CONECT   47   45   12   48  100                                             
CONECT   48   47   49  101  102                                             
CONECT   49   50   48  103  104                                             
CONECT   50   11   52   49   51                                             
CONECT   51   50  105  106  107                                             
CONECT   52    9   50   53  108                                             
CONECT   53   52    5   54  109                                             
CONECT   54   53  110  111  112                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   22                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   51                                                            
CONECT  106   51                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   53                                                            
CONECT  110   54                                                            
CONECT  111   54                                                            
CONECT  112   54                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  238    0
END

RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₈O₁₅S

Average Mass

786.9300 Da

Monoisotopic Mass

786.34964 Da

IUPAC Name

[(3S,4R,5R,6S)-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-[(1'R,2R,2'R,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@]3([H])[C@@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])C(=C([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H]

InChI Identifier

InChI=1S/C38H58O15S/c1-17-8-11-38(48-15-17)18(2)28-25(52-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)50-35-33(30(41)26(16-47-35)53-54(44,45)46)51-34-32(43)31(42)29(40)19(3)49-34/h6,18-19,21-35,39-43H,1,7-16H2,2-5H3,(H,44,45,46)/t18-,19-,21+,22-,23-,24+,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1

InChI Key

UEWOHALPXQIQFD-VOEMNSFWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Dracaena angustifolia	JEOL database	Xu, M., et al, J. Nat. Prod. 73, 1524 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.82	ALOGPS
logP	-0.27	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	188.75 m³·mol⁻¹	ChemAxon
Polarizability	81.71 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

Xu, M., et al. (2010). Xu, M., et al, J. Nat. Prod. 73, 1524 (2010). J. Nat. Prod..

Showing NP-Card for angudracanoside B (NP0035486)

MOL for NP0035486 (angudracanoside B)

3D MOL for NP0035486 (angudracanoside B)

3D SDF for NP0035486 (angudracanoside B)

3D-SDF for NP0035486 (angudracanoside B)

PDB for NP0035486 (angudracanoside B)

3D PDB for NP0035486 (angudracanoside B)

SMILES for NP0035486 (angudracanoside B)

INCHI for NP0035486 (angudracanoside B)

Structure for NP0035486 (angudracanoside B)

3D Structure for NP0035486 (angudracanoside B)