NP-MRD: Showing NP-Card for 6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside (NP0025664)

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Record Information

Version

2.0

Created at

2021-06-19 17:43:56 UTC

Updated at

2021-06-29 23:50:45 UTC

NP-MRD ID

NP0025664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside is found in Urginea maritima. 6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside was first documented in 2001 (IIzuka, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119433D          

 87 92  0  0  0  0            999 V2000
   -2.1856   -0.6549   -5.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -1.4165   -4.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -2.4489   -4.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.7834   -3.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -1.4069   -2.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7999   -1.0703   -1.4361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9148    0.4355   -1.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6760    0.8838   -0.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8043    2.3652    0.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1011    2.6400    0.8633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3781    2.2478    0.0700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5648    3.2556   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869    2.2091    1.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8734    2.9081    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1264    4.2272    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
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 21 13  1  0
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M  END


  Mrv1652306192119433D          

 87 92  0  0  0  0            999 V2000
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   -2.2676   -1.4165   -4.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8043    2.3652    0.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1011    2.6400    0.8633 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  7 23  1  0  0  0  0
 11 12  1  6  0  0  0
 31 32  1  0  0  0  0
  5  4  1  0  0  0  0
 32 33  1  0  0  0  0
  4  2  1  0  0  0  0
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  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
 36 37  1  0  0  0  0
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  1 44  1  0  0  0  0
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  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])C([H])=C3[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(C6=C([H])OC(=O)C([H])=C6[H])C([H])([H])C([H])([H])[C@]45O[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O11/c1-16(34)41-23-13-21-20(7-10-31(3)19(8-11-32(21,31)39)17-4-5-25(35)40-15-17)30(2)9-6-18(12-22(23)30)42-29-28(38)27(37)26(36)24(14-33)43-29/h4-5,12,15,18-21,23-24,26-29,33,36-39H,6-11,13-14H2,1-3H3/t18-,19+,20-,21+,23+,24-,26-,27+,28-,29-,30+,31+,32-/m0/s1

> <INCHI_KEY>
JUVLEXPUGUFDLX-JLERCTNCSA-N

> <FORMULA>
C32H44O11

> <MOLECULAR_WEIGHT>
604.693

> <EXACT_MASS>
604.288362237

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.77293243404674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,8R,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-8-yl acetate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.46656817999999856

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.159382981851053

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20523703607968

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083683207145

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
152.26500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,8R,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
   -2.1856   -0.6549   -5.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -1.4165   -4.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -2.4489   -4.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.7834   -3.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -1.4069   -2.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7999   -1.0703   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.4355   -1.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6760    0.8838   -0.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8043    2.3652    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    2.6400    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    2.2478    0.0700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5648    3.2556   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869    2.2091    1.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8734    2.9081    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1264    4.2272    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2416    4.8939    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2491    4.3074   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2686    4.9304   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9877    3.0608   -0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    2.3987   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    0.7137    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -0.0390    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.7790   -0.4353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3164    0.5539   -1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    0.5527   -0.9976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0391    1.4808   -2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.7713    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    0.1317   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -1.3806   -0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0655   -1.9042   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -2.0346   -0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2187   -2.9879    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -3.1493    1.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2515   -4.0999    2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856   -4.1350    3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -3.6853    0.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8028   -3.8210    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -2.7346   -1.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6235   -3.2989   -2.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -2.5011   -1.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4966   -1.5297   -2.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.7445   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.9071   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.5904   -6.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    0.3433   -5.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4650   -2.4964   -2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -1.6540   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -1.3869   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.9690   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.3022    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    3.0122   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    2.6568    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    3.7047    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581    2.1008    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    3.2270   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    3.0568   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    4.2806   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    2.6912    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3943    4.6797    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4568    5.8827    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7553    1.4392   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820    0.5710    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186    0.3009    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -1.0666    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -0.0824    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210   -0.4032   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    2.4953   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    1.5718   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.1163   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.3511    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    1.8412    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.3439    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    0.5869   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -1.8735    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.0544   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791   -2.1791    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -3.7796    2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -5.1175    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -4.1981    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660   -4.6817   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537   -3.9682    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   -1.7842   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5396   -2.7511   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -3.4249   -2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -1.3496   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -2.7780   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 40 41  1  0
 38 39  1  0
 34 35  1  0
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  7 50  1  6
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  8  7  1  0
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  1 46  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.186  -0.655  -5.755  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.268  -1.417  -4.468  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.905  -2.449  -4.315  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.541  -0.783  -3.510  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.527  -1.407  -2.216  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.800  -1.070  -1.436  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.915   0.436  -1.112  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.676   0.884  -0.289  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.804   2.365   0.110  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.101   2.640   0.863  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.378   2.248   0.070  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.565   3.256  -1.084  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.587   2.209   1.086  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.873   2.908   0.674  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.126   4.227   1.210  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.242   4.894   0.894  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.249   4.307  -0.008  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.269   4.930  -0.284  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.988   3.061  -0.505  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.803   2.399  -0.147  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.775   0.714   1.450  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.607  -0.039   0.818  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.271   0.779  -0.435  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.316   0.554  -1.394  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.304   0.553  -0.998  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.039   1.481  -2.208  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.848   0.771   0.037  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.165   0.132  -0.393  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.014  -1.381  -0.559  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.066  -1.904  -1.371  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.314  -2.035  -0.685  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.219  -2.988   0.372  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.461  -3.149   1.070  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.252  -4.100   2.257  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.386  -4.135   3.117  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.543  -3.685   0.117  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.803  -3.821   0.785  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.692  -2.735  -1.071  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.624  -3.299  -2.006  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.339  -2.501  -1.737  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.497  -1.530  -2.783  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.732  -1.744  -1.247  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.301  -0.907  -1.477  0.00  0.00           C+0
HETATM   44  H   UNK     0      -1.145  -0.590  -6.082  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.610   0.343  -5.622  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.760  -1.179  -6.524  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.465  -2.496  -2.340  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.810  -1.654  -0.507  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.668  -1.387  -2.022  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.907   0.969  -2.072  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.692   0.302   0.645  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.748   3.012  -0.771  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.974   2.657   0.762  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.143   3.705   1.128  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.058   2.101   1.819  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.727   3.227  -1.787  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.465   3.057  -1.674  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.636   4.281  -0.704  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.263   2.691   2.020  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.394   4.680   1.872  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.457   5.883   1.277  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.755   1.439  -0.644  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.782   0.571   2.537  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.719   0.301   1.078  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.908  -1.067   0.589  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.769  -0.082   1.522  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.421  -0.403  -1.530  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.223   2.495  -1.887  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.908   1.572  -2.866  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.793   1.116  -2.823  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.563   0.351   1.011  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.022   1.841   0.202  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.930   0.344   0.364  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.535   0.587  -1.320  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.008  -1.874   0.422  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.607  -1.054  -0.290  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.779  -2.179   1.477  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.388  -3.780   2.849  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.037  -5.117   1.912  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.179  -4.198   2.541  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.266  -4.682  -0.250  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.454  -3.968   0.065  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.135  -1.784  -0.749  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.540  -2.751  -2.814  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.998  -3.425  -2.222  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.589  -1.350  -3.103  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.674  -2.778  -1.585  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   43    6    4   47                                             
CONECT    6    5    7   48   49                                             
CONECT    7   50    6    8   23                                             
CONECT    8   25   51    7    9                                             
CONECT    9   10    8   52   53                                             
CONECT   10   11    9   54   55                                             
CONECT   11   10   23   13   12                                             
CONECT   12   11   56   57   58                                             
CONECT   13   21   11   14   59                                             
CONECT   14   15   20   13                                                  
CONECT   15   14   16   60                                                  
CONECT   16   15   17   61                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14   62                                                  
CONECT   21   22   13   63   64                                             
CONECT   22   23   21   65   66                                             
CONECT   23   11   22   24    7                                             
CONECT   24   23   67                                                       
CONECT   25   26    8   27   43                                             
CONECT   26   25   68   69   70                                             
CONECT   27   28   25   71   72                                             
CONECT   28   29   27   73   74                                             
CONECT   29   28   30   42   75                                             
CONECT   30   31   29                                                       
CONECT   31   30   40   32   76                                             
CONECT   32   31   33                                                       
CONECT   33   32   36   34   77                                             
CONECT   34   35   33   78   79                                             
CONECT   35   34   80                                                       
CONECT   36   38   33   37   81                                             
CONECT   37   36   82                                                       
CONECT   38   39   36   40   83                                             
CONECT   39   38   84                                                       
CONECT   40   41   38   31   85                                             
CONECT   41   40   86                                                       
CONECT   42   29   43   87                                                  
CONECT   43    5   42   25                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  184    0
END

RDKit          3D

87 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₁₁

Average Mass

604.6930 Da

Monoisotopic Mass

604.28836 Da

IUPAC Name

(1S,2R,5S,8R,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-8-yl acetate

Traditional Name

(1S,2R,5S,8R,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])C([H])=C3[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(C6=C([H])OC(=O)C([H])=C6[H])C([H])([H])C([H])([H])[C@]45O[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C32H44O11/c1-16(34)41-23-13-21-20(7-10-31(3)19(8-11-32(21,31)39)17-4-5-25(35)40-15-17)30(2)9-6-18(12-22(23)30)42-29-28(38)27(37)26(36)24(14-33)43-29/h4-5,12,15,18-21,23-24,26-29,33,36-39H,6-11,13-14H2,1-3H3/t18-,19+,20-,21+,23+,24-,26-,27+,28-,29-,30+,31+,32-/m0/s1

InChI Key

JUVLEXPUGUFDLX-JLERCTNCSA-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
Drimia maritima	JEOL database	IIzuka, M., et al, Chem. Pharm. Bull. 49, 282 (2001)

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	1.02	ALOGPS
logP	0.47	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.26 m³·mol⁻¹	ChemAxon
Polarizability	64.77 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

IIzuka, M., et al. (2001). IIzuka, M., et al, Chem. Pharm. Bull. 49, 282 (2001). Chem. Pharm. Bull..

Showing NP-Card for 6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside (NP0025664)

MOL for NP0025664 (6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside)

3D MOL for NP0025664 (6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside)

3D SDF for NP0025664 (6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside)

3D-SDF for NP0025664 (6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside)

PDB for NP0025664 (6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside)

3D PDB for NP0025664 (6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside)

SMILES for NP0025664 (6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside)

INCHI for NP0025664 (6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside)

Structure for NP0025664 (6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside)

3D Structure for NP0025664 (6-beta-acetoxy scillarenin 3-O-beta-D-glucopyranoside)