Np mrd loader

Showing NP-Card for oblonganoside B (NP0032770)

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Record Information
Version2.0
Created at2021-06-19 23:29:07 UTC
Updated at2021-06-30 00:02:09 UTC
NP-MRD IDNP0032770
Secondary Accession NumbersNone
Natural Product Identification
Common Nameoblonganoside B
Provided ByJEOL DatabaseJEOL Logo
DescriptionOblonganoside B belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. oblonganoside B is found in Ilex oblonga. oblonganoside B was first documented in 2007 (PMID: 17329884). Based on a literature review a small amount of articles have been published on Oblonganoside B.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0032770 (oblonganoside B)


  Mrv1652306202101293D          

117123  0  0  0  0            999 V2000
   -4.4848    4.6380   -3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    3.8531   -3.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    3.5241   -3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    4.0795   -1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    2.6465   -3.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6030    1.6413   -2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    1.9948   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    1.1769   -0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0977   -0.0639   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6991   -0.9762    0.9503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1398   -1.4609    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -0.1289    2.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0262   -0.9360    3.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0322   -2.0827    3.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3793   -2.8757    4.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -2.2381    6.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3534   -1.5191    6.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.3949    7.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9480   -2.9600    8.3731 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4490   -2.1443    9.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -3.0146    8.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0398   -4.0130    9.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -3.3258    7.1600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6518   -3.3881    7.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -3.0271    2.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2941   -3.9561    2.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -3.9634    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -2.1549    1.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5306   -2.9548   -0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1746   -2.0686   -1.1763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7893   -1.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8639   -1.2426   -2.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    0.2563   -2.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6804    0.4686   -1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -0.3126   -3.8421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1335    0.6896   -4.8247 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0779    1.5469   -5.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    0.7052   -6.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    2.2513   -5.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    1.8490   -5.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8281    0.6661   -4.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    0.1875   -5.4060 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3756   -1.1228   -4.6583 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3774   -2.0810   -5.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.2319   -5.1133 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4846    0.8307   -5.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    2.5592   -5.7791 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7465    3.5861   -5.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0709    4.1642   -6.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2462    3.4709   -5.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4157    0.5578   -6.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6316    3.1688   -5.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8098    4.7878   -6.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0032770 (oblonganoside B)

     RDKit          3D

117123  0  0  0  0  0  0  0  0999 V2000
   -4.4848    4.6380   -3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    3.8531   -3.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    3.5241   -3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    4.0795   -1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    2.6465   -3.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6030    1.6413   -2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    1.9948   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    1.1769   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -0.0639   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6991   -0.9762    0.9503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1398   -1.4609    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -0.1289    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.9360    3.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -2.0827    3.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3793   -2.8757    4.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -2.2381    6.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3534   -1.5191    6.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.3949    7.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.9600    8.3731 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4490   -2.1443    9.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0032770 (oblonganoside B)


  Mrv1652306202101293D          

117123  0  0  0  0            999 V2000
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    1.9743    0.9106   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    0.3399    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -0.7278    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -2.3977    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -1.6354    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    0.6429    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    0.4034    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -0.2452    4.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.3150    3.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -1.6486    3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -1.5075    6.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -3.1972    6.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -1.8166    7.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -3.9472    8.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -1.2150    9.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -2.0686    8.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -3.8198   10.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -4.3217    6.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -3.9544    8.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -3.3880    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -4.4613    3.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -4.7449    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -3.4332    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -4.7039    3.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -4.5264    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -1.6642    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -3.3974   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -3.7915    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -2.6705   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -1.8052   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -1.7910   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -0.4008   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -1.9324   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.7774   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702    1.2337   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -0.4366   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -0.6634   -4.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -1.1909   -3.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    0.9396   -4.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    0.1936   -5.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.6620   -6.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.0356   -6.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -1.5435   -4.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214   -0.9792   -3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -1.6217   -4.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    1.3937   -4.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    0.5578   -6.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    2.4778   -6.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    3.1688   -5.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    3.2955   -4.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    4.7878   -6.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    2.4925   -6.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    3.8022   -6.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    2.7215   -5.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    4.3458   -6.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0  0  0  0
  5 37  1  0  0  0  0
 13 12  1  0  0  0  0
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  2  3  2  0  0  0  0
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 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 14 15  1  0  0  0  0
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  9  8  1  0  0  0  0
 38 40  1  0  0  0  0
 31 33  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6 33  1  0  0  0  0
 16 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 23  1  0  0  0  0
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  6  5  1  0  0  0  0
 33 35  1  0  0  0  0
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 43104  1  6  0  0  0
 45107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032770

> <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(=C(C([H])([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/h8,23-35,42-48H,9-19H2,1-7H3/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1

> <INCHI_KEY>
FZAISUXFKLLWQD-CTMYKBMWSA-N

> <FORMULA>
C41H64O12

> <MOLECULAR_WEIGHT>
748.951

> <EXACT_MASS>
748.439777501

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
82.45992793316864

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

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.7239993066666677

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45302576541144

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.919450910640832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936801791756

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
193.16340000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0032770 (oblonganoside B)

     RDKit          3D

117123  0  0  0  0  0  0  0  0999 V2000
   -4.4848    4.6380   -3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    3.8531   -3.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    3.5241   -3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    4.0795   -1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    2.6465   -3.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6030    1.6413   -2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    1.9948   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    1.1769   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -0.0639   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6991   -0.9762    0.9503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1398   -1.4609    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -0.1289    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.9360    3.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -2.0827    3.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3793   -2.8757    4.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -2.2381    6.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3534   -1.5191    6.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.3949    7.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.9600    8.3731 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4490   -2.1443    9.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -3.0146    8.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0398   -4.0130    9.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -3.3258    7.1600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6518   -3.3881    7.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -3.0271    2.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2941   -3.9561    2.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -3.9634    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -2.1549    1.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5306   -2.9548   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -2.0686   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7893   -1.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8639   -1.2426   -2.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    0.2563   -2.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6804    0.4686   -1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -0.3126   -3.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    0.6896   -4.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    1.9553   -4.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0779    1.5469   -5.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    0.7052   -6.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    2.2513   -5.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    1.8490   -5.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8281    0.6661   -4.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    0.1875   -5.4060 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3756   -1.1228   -4.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -2.0810   -5.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.2319   -5.1133 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4846    0.8307   -5.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    2.5592   -5.7791 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7465    3.5861   -5.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    2.9971   -5.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0709    4.1642   -6.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    2.9499   -5.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    3.4709   -5.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    4.2067   -4.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    5.6771   -3.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806    4.6256   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0032770 (oblonganoside B)

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      -4.485   4.638  -3.608  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.257   3.853  -3.998  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.251   3.524  -3.151  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.165   4.080  -1.745  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.058   2.647  -3.594  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.603   1.641  -2.511  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.404   1.995  -1.686  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.949   1.177  -0.556  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.098  -0.064  -0.216  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.699  -0.976   0.950  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.140  -1.461   0.650  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.759  -0.129   2.256  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.026  -0.936   3.525  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.032  -2.083   3.722  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.379  -2.876   4.865  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.172  -2.238   6.128  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.353  -1.519   6.524  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.371  -2.395   7.014  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.948  -2.960   8.373  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.449  -2.144   9.445  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.420  -3.015   8.507  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.040  -4.013   9.467  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.225  -3.326   7.160  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.652  -3.388   7.324  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.068  -3.027   2.478  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.294  -3.956   2.715  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.155  -3.963   2.377  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.311  -2.155   1.192  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.531  -2.955  -0.109  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.175  -2.069  -1.176  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.369  -0.789  -1.536  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.864  -1.243  -2.374  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.282   0.256  -2.413  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.680   0.469  -1.762  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.526  -0.313  -3.842  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.134   0.690  -4.825  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.252   1.955  -4.974  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.078   1.547  -5.631  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.160   0.705  -6.521  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.134   2.251  -5.158  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.410   1.849  -5.668  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.828   0.666  -4.977  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.110   0.188  -5.406  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.376  -1.123  -4.658  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.377  -2.081  -5.012  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.192   1.232  -5.113  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.485   0.831  -5.578  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.820   2.559  -5.779  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.747   3.586  -5.390  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.403   2.997  -5.406  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.071   4.164  -6.174  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.902   2.950  -5.954  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.246   3.471  -5.460  0.00  0.00           C+0
HETATM   54  H   UNK     0      -5.374   4.207  -4.080  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.391   5.677  -3.938  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.681   4.626  -2.533  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.403   3.313  -1.003  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.831   4.929  -1.575  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.156   4.460  -1.550  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.253   3.389  -3.708  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.881   2.966  -1.810  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.011   1.829   0.322  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.974   0.911  -0.826  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.822   0.340   0.231  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.724  -0.728   0.092  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.171  -2.398   0.092  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.722  -1.635   1.557  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.534   0.643   2.173  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.192   0.403   2.392  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.962  -0.245   4.374  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.053  -1.315   3.554  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.964  -1.649   3.890  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.642  -1.508   6.049  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.542  -3.197   6.286  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.296  -1.817   7.101  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.399  -3.947   8.520  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.260  -1.215   9.214  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.024  -2.069   8.897  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.561  -3.820  10.272  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.079  -4.322   6.814  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.788  -3.954   8.110  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.231  -3.388   2.699  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.235  -4.461   3.686  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.363  -4.745   1.959  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.104  -3.433   2.457  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.153  -4.704   3.186  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.156  -4.526   1.438  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.279  -1.664   1.392  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.395  -3.397  -0.485  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.215  -3.792   0.062  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.357  -2.671  -2.075  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.161  -1.805  -0.785  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.599  -1.791  -1.792  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.386  -0.401  -2.836  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.576  -1.932  -3.175  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.616   0.777  -0.715  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.270   1.234  -2.273  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.294  -0.437  -1.811  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.596  -0.663  -4.294  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.181  -1.191  -3.789  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.148   0.940  -4.498  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.253   0.194  -5.797  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.343   1.662  -6.748  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.057  -0.036  -6.480  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.352  -1.544  -4.914  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.321  -0.979  -3.574  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.519  -1.622  -4.921  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.282   1.394  -4.032  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.416   0.558  -6.511  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.916   2.478  -6.869  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.632   3.169  -5.393  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.365   3.296  -4.351  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.810   4.788  -6.024  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.036   2.493  -6.944  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.225   3.802  -6.111  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.027   2.721  -5.639  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.512   4.346  -6.067  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2   53    3    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   57   58   59                                             
CONECT    5   37    3    6   60                                             
CONECT    6    7   33    5                                                  
CONECT    7    6    8   61                                                  
CONECT    8    9    7   62   63                                             
CONECT    9   10   31    8   64                                             
CONECT   10   12   28   11    9                                             
CONECT   11   10   65   66   67                                             
CONECT   12   13   10   68   69                                             
CONECT   13   12   14   70   71                                             
CONECT   14   25   15   13   72                                             
CONECT   15   14   16                                                       
CONECT   16   17   15   23   73                                             
CONECT   17   18   16                                                       
CONECT   18   19   17   74   75                                             
CONECT   19   21   18   20   76                                             
CONECT   20   19   77                                                       
CONECT   21   19   22   23   78                                             
CONECT   22   21   79                                                       
CONECT   23   24   16   21   80                                             
CONECT   24   23   81                                                       
CONECT   25   28   26   14   27                                             
CONECT   26   25   82   83   84                                             
CONECT   27   25   85   86   87                                             
CONECT   28   25   10   29   88                                             
CONECT   29   28   30   89   90                                             
CONECT   30   29   31   91   92                                             
CONECT   31   32   30    9   33                                             
CONECT   32   31   93   94   95                                             
CONECT   33   34   31    6   35                                             
CONECT   34   33   96   97   98                                             
CONECT   35   33   36   99  100                                             
CONECT   36   37   35  101  102                                             
CONECT   37   36    5   52   38                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   50   42   40  103                                             
CONECT   42   43   41                                                       
CONECT   43   46   42   44  104                                             
CONECT   44   45   43  105  106                                             
CONECT   45   44  107                                                       
CONECT   46   48   43   47  108                                             
CONECT   47   46  109                                                       
CONECT   48   50   46   49  110                                             
CONECT   49   48  111                                                       
CONECT   50   41   48   51  112                                             
CONECT   51   50  113                                                       
CONECT   52   37   53  114  115                                             
CONECT   53   52    2  116  117                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   16                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   30                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   41                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  246    0
END
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3D PDB for NP0032770 (oblonganoside B)

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SMILES for NP0032770 (oblonganoside B)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(=C(C([H])([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]
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INCHI for NP0032770 (oblonganoside B)
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/h8,23-35,42-48H,9-19H2,1-7H3/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC41H64O12
Average Mass748.9510 Da
Monoisotopic Mass748.43978 Da
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylate
Traditional Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-4a-carboxylate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(=C(C([H])([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/h8,23-35,42-48H,9-19H2,1-7H3/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1
InChI KeyFZAISUXFKLLWQD-CTMYKBMWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ilex oblongaJEOL database
    • Wu, Z. -J., et al, Chem. Pharm. Bull. 55, 422 (2007) 
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.16ALOGPS
logP2.72ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area195.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity193.16 m³·mol⁻¹ChemAxon
Polarizability82.46 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17344147  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16216518  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wu ZJ, Ouyang MA, Wang CZ, Zhang ZK: Six new triterpenoid saponins from the leaves of Ilex oblonga and their inhibitory activities against TMV replication. Chem Pharm Bull (Tokyo). 2007 Mar;55(3):422-7. doi: 10.1248/cpb.55.422. [PubMed:17329884  ] 
  2. Wu, Z. -J., et al. (2007). Wu, Z. -J., et al, Chem. Pharm. Bull. 55, 422 (2007) . Chem. Pharm. Bull..