NP-MRD: Showing NP-Card for oblonganoside D (NP0032772)

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Record Information

Version

2.0

Created at

2021-06-19 23:29:11 UTC

Updated at

2021-06-30 00:02:09 UTC

NP-MRD ID

NP0032772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oblonganoside D

Provided By

JEOL Database JEOL Logo

Description

oblonganoside D is found in Ilex oblonga. oblonganoside D was first documented in 2007 (Wu, Z. -J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101293D          

117123  0  0  0  0            999 V2000
    0.1697    3.6952    3.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    3.6653    3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3276    2.6163    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.1973   -1.0886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3135    0.7524   -1.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4767    0.3619   -2.8746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2017   -0.8785   -3.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    1.5013   -3.9348 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2468    1.2825   -5.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7223    1.0575   -4.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4904    0.7600   -5.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8553   -6.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6137    1.8229   -7.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    2.8359   -8.8605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0196    2.6511   -9.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1749    3.6786  -10.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4276    2.4222   -9.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1189    1.9000   -6.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2047   -0.8095   -1.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4036   -0.4214   -0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2812   -0.4532    2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -0.0238    0.9981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4000    1.1492    1.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9851    2.1556    2.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5357    1.6365    3.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240    2.2867    4.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.3484    3.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -0.2330    5.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6648    0.0822    6.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -0.4643    7.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9985    0.0226    8.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2566   -0.5388    9.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -2.0012    7.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5413   -2.5938    8.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -2.4374    6.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9634   -3.8633    6.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.7573    5.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6781   -2.1123    4.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    3.4944    2.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1881    4.6935    2.8785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6952    4.9109    2.6288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2593    6.2211    3.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    2.7834    4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1365    2.3885   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    2.8983   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1028   -0.9182   -4.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -1.8217   -3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -0.8679   -3.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    1.6406   -4.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    2.4559   -3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    0.4659   -5.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    2.1760   -5.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    1.9850   -4.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    2.8050   -6.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    2.7715   -9.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    3.8274   -8.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.6881  -10.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    3.5708  -11.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    3.7118   -8.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

117123  0  0  0  0  0  0  0  0999 V2000
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    2.7223    1.0575   -4.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6680    1.8553   -6.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6137    1.8229   -7.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9422   -0.0895   -3.7830 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101293D          

117123  0  0  0  0            999 V2000
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    5.3364    3.7118   -8.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    3.0065  -10.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    0.6682   -7.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0032772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])[C@]2([H])C2=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3/t20-,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41-/m1/s1

> <INCHI_KEY>
TXWFEKCXGJREKU-BBMMJHSVSA-N

> <FORMULA>
C41H64O12

> <MOLECULAR_WEIGHT>
748.951

> <EXACT_MASS>
748.439777501

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
83.5930416259321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R,4aR,6aS,6bR,8aR,10S,12aR,12bS,14bR)-2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.8255908016666664

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.453025765910283

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.919450911221917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936801791703

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
192.3575000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R,4aR,6aS,6bR,8aR,10S,12aR,12bS,14bR)-2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117123  0  0  0  0  0  0  0  0999 V2000
    0.1697    3.6952    3.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    3.6653    3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    2.3073    2.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7943    1.7997    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    2.6163    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.1973   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.7524   -1.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4767    0.3619   -2.8746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2017   -0.8785   -3.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    1.5013   -3.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.2825   -5.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    1.0575   -4.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4904    0.7600   -5.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8553   -6.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6137    1.8229   -7.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    2.8359   -8.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    2.6511   -9.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1749    3.6786  -10.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117    2.7000   -8.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4276    2.4222   -9.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    1.6911   -7.5761 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1189    1.9000   -6.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -0.0895   -3.7830 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7808   -1.4794   -4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -0.0107   -3.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    0.1580   -2.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2047   -0.8095   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -0.4214   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -0.2612   -0.3262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7055   -1.6795   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    0.2848    1.0159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2812   -0.4532    2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -0.0238    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    1.1492    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    2.1556    2.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5357    1.6365    3.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240    2.2867    4.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.3484    3.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -0.2330    5.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6648    0.0822    6.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -0.4643    7.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9985    0.0226    8.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -0.5388    9.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -2.0012    7.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5413   -2.5938    8.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -2.4374    6.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9634   -3.8633    6.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.7573    5.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6781   -2.1123    4.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    3.4944    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    4.6935    2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    4.9109    2.6288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2593    6.2211    3.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    2.7834    4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    4.6134    4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    1.6262    3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    3.6865    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    2.3885   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    2.8983   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.7796   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -0.9182   -4.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       0.170   3.695   3.831  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.919   3.665   3.036  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.438   2.307   2.536  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.794   1.800   1.235  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.328   2.616   0.282  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.064   2.197  -1.089  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.314   0.752  -1.528  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.477   0.362  -2.875  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.202  -0.879  -3.511  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.379   1.501  -3.935  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.247   1.283  -5.176  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.722   1.058  -4.828  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.490   0.760  -6.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.668   1.855  -6.902  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.614   1.823  -7.871  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.738   2.836  -8.861  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.020   2.651  -9.666  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.175   3.679 -10.648  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.212   2.700  -8.713  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.428   2.422  -9.428  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.049   1.691  -7.576  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.119   1.900  -6.637  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.942  -0.090  -3.783  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.781  -1.479  -4.435  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.428  -0.011  -3.327  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.999   0.158  -2.543  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.205  -0.810  -1.363  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.404  -0.421  -0.107  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.135  -0.261  -0.326  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.706  -1.680  -0.643  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.903   0.285   1.016  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.281  -0.453   2.248  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.444  -0.024   0.998  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.400   1.149   1.301  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.985   2.156   2.424  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.536   1.637   3.765  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.224   2.287   4.542  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.162   0.348   3.976  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.611  -0.233   5.207  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.665   0.082   6.234  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.026  -0.464   7.505  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.999   0.023   8.535  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.257  -0.539   9.820  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.075  -2.001   7.441  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.541  -2.594   8.659  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.025  -2.437   6.324  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.963  -3.863   6.153  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.683  -1.757   5.001  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.678  -2.112   4.027  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.698   3.494   2.085  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.188   4.694   2.878  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.695   4.911   2.629  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.259   6.221   3.299  0.00  0.00           C+0
HETATM   54  H   UNK     0       0.696   2.783   4.102  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.586   4.613   4.230  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.108   1.626   3.328  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.268   3.687   0.452  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.137   2.389  -1.173  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.433   2.898  -1.771  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.386   0.780  -1.772  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.103  -0.918  -4.597  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.202  -1.822  -3.143  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.284  -0.868  -3.339  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.666   1.641  -4.240  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.706   2.456  -3.510  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.874   0.466  -5.802  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.153   2.176  -5.806  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.113   1.985  -4.386  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.640   2.805  -6.351  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.870   2.772  -9.525  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.694   3.827  -8.393  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.014   1.688 -10.191  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.455   3.571 -11.297  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.336   3.712  -8.306  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.400   3.006 -10.212  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.162   0.668  -7.957  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.935   1.846  -7.172  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.600  -1.684  -5.136  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.862  -1.574  -5.014  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.801  -2.282  -3.692  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.703  -0.857  -2.688  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.624   0.913  -2.771  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.114  -0.029  -4.182  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.355   1.123  -2.158  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.259  -0.819  -1.067  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.976  -1.837  -1.658  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.605  -1.196   0.642  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.824   0.508   0.298  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.622  -1.629  -1.238  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.006  -2.325  -1.173  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.952  -2.239   0.265  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.907  -0.395   3.142  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.697  -0.035   2.513  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.150  -1.525   2.071  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.670  -0.850   1.684  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.755  -0.386   0.013  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.509   1.695   0.352  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.399   0.741   1.508  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.607   0.148   5.470  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.010  -0.081   7.809  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.033   1.115   8.610  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.983  -0.252   8.229  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.653  -0.091  10.443  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.076  -2.410   7.244  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.119  -2.090   9.391  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.065  -2.222   6.602  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.029  -4.226   7.061  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.726  -2.133   4.618  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.756  -3.086   4.090  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.781   3.399   2.240  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.565   3.730   1.021  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.384   4.570   3.950  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.751   5.581   2.561  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.554   5.059   1.551  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.361   6.171   4.389  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.873   7.058   2.946  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.219   6.463   3.058  0.00  0.00           H+0
CONECT    1    2   54   55                                                  
CONECT    2    3   52    1                                                  
CONECT    3   35    2    4   56                                             
CONECT    4    5   31    3                                                  
CONECT    5    4    6   57                                                  
CONECT    6    7    5   58   59                                             
CONECT    7    8   29    6   60                                             
CONECT    8   10   26    9    7                                             
CONECT    9    8   61   62   63                                             
CONECT   10   11    8   64   65                                             
CONECT   11   10   12   66   67                                             
CONECT   12   23   13   11   68                                             
CONECT   13   12   14                                                       
CONECT   14   15   13   21   69                                             
CONECT   15   16   14                                                       
CONECT   16   17   15   70   71                                             
CONECT   17   19   16   18   72                                             
CONECT   18   17   73                                                       
CONECT   19   17   20   21   74                                             
CONECT   20   19   75                                                       
CONECT   21   22   14   19   76                                             
CONECT   22   21   77                                                       
CONECT   23   26   24   12   25                                             
CONECT   24   23   78   79   80                                             
CONECT   25   23   81   82   83                                             
CONECT   26   23    8   27   84                                             
CONECT   27   26   28   85   86                                             
CONECT   28   27   29   87   88                                             
CONECT   29   30   28    7   31                                             
CONECT   30   29   89   90   91                                             
CONECT   31   32   29    4   33                                             
CONECT   32   31   92   93   94                                             
CONECT   33   31   34   95   96                                             
CONECT   34   35   33   97   98                                             
CONECT   35   34    3   50   36                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   48   40   38   99                                             
CONECT   40   41   39                                                       
CONECT   41   44   40   42  100                                             
CONECT   42   43   41  101  102                                             
CONECT   43   42  103                                                       
CONECT   44   46   41   45  104                                             
CONECT   45   44  105                                                       
CONECT   46   48   44   47  106                                             
CONECT   47   46  107                                                       
CONECT   48   39   46   49  108                                             
CONECT   49   48  109                                                       
CONECT   50   35   51  110  111                                             
CONECT   51   50   52  112  113                                             
CONECT   52   51    2   53  114                                             
CONECT   53   52  115  116  117                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   14                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   39                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   50                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  246    0
END

RDKit          3D

117123  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄O₁₂

Average Mass

748.9510 Da

Monoisotopic Mass

748.43978 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R,4aR,6aS,6bR,8aR,10S,12aR,12bS,14bR)-2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R,4aR,6aS,6bR,8aR,10S,12aR,12bS,14bR)-2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])[C@]2([H])C2=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3/t20-,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41-/m1/s1

InChI Key

TXWFEKCXGJREKU-BBMMJHSVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Ilex oblonga	JEOL database	Wu, Z. -J., et al, Chem. Pharm. Bull. 55, 422 (2007)

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	3.29	ALOGPS
logP	2.83	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.36 m³·mol⁻¹	ChemAxon
Polarizability	83.59 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

Not Available

References

General References

Wu, Z. -J., et al. (2007). Wu, Z. -J., et al, Chem. Pharm. Bull. 55, 422 (2007) . Chem. Pharm. Bull..

Showing NP-Card for oblonganoside D (NP0032772)

MOL for NP0032772 (oblonganoside D)

3D MOL for NP0032772 (oblonganoside D)

3D SDF for NP0032772 (oblonganoside D)

3D-SDF for NP0032772 (oblonganoside D)

PDB for NP0032772 (oblonganoside D)

3D PDB for NP0032772 (oblonganoside D)

SMILES for NP0032772 (oblonganoside D)

INCHI for NP0032772 (oblonganoside D)

Structure for NP0032772 (oblonganoside D)

3D Structure for NP0032772 (oblonganoside D)