NP-MRD: Showing NP-Card for hellebortin C (NP0028705)

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Record Information

Version

2.0

Created at

2021-06-19 20:31:32 UTC

Updated at

2021-06-29 23:55:39 UTC

NP-MRD ID

NP0028705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hellebortin C

Provided By

JEOL Database JEOL Logo

Description

hellebortin C is found in Helleborus torquatus. hellebortin C was first documented in 2001 (Meng, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122313D          

 80 86  0  0  0  0            999 V2000
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    0.0963   -1.0906   -1.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7015    1.2391   -1.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0057   -1.1130    2.0626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5471   -0.1972    3.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1414    1.2677    2.9188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2993    1.3985    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    1.1123    3.9729 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1871    0.5130    2.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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M  END

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
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    0.6787   -4.4609   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -2.3830   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4622   -1.2898   -6.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -3.8693   -4.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  1
 34 35  1  0
  6 29  1  0
  2  3  1  0
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 27  9  1  0
 27  5  1  0
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 35 36  2  0
 36 37  1  0
 37 39  1  0
 39 40  1  0
  9  8  1  0
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  8  7  1  0
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 22  9  1  0
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 14 56  1  0
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 13 55  1  1
 15 58  1  0
M  END


  Mrv1652306192122313D          

 80 86  0  0  0  0            999 V2000
   -1.1666   -0.6399   -2.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.0906   -1.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1084    0.0744   -1.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7015    1.2391   -1.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1671    0.8257    0.3773 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4389   -0.6818    0.6454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0057   -1.1130    2.0626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5471   -0.1972    3.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1414    1.2677    2.9188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2993    1.3985    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    1.1123    3.9729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0483    0.1091    3.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.5130    2.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2710   -0.2934    1.5822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5231    0.3079    0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6134    2.3888    2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3612    4.0874    3.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6690    2.4580    5.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    2.1689    4.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0078    2.6038    3.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    3.6049    3.7321 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0155    4.1503    2.3398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3869    3.2194    1.2986 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7317    1.7258    1.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1647    1.5691    1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -1.5511   -0.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6587   -1.5082   -0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -3.0274   -0.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1239   -3.5259   -1.7974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7533   -2.3643   -2.5772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7109   -2.4816   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -1.7546   -4.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7917   -2.6941   -8.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.3506   -6.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -3.2486   -4.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.1587   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0392    3.2736    4.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    3.2925    6.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    1.9125    5.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    4.3611    4.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    5.1111    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    4.3656    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    3.5636    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    3.3531    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.9575    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -2.2068   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -3.1153   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -3.6251    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -3.7027   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -4.4609   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4369   -1.1513   -4.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.2898   -6.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -3.8693   -4.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  1  0  0  0
 34 35  1  0  0  0  0
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 27  9  1  0  0  0  0
 27  5  1  0  0  0  0
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 24 22  1  0  0  0  0
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 22 23  1  0  0  0  0
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 22  9  1  0  0  0  0
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 25 24  1  0  0  0  0
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 33  2  1  0  0  0  0
  5  6  1  0  0  0  0
 33 34  1  0  0  0  0
 11 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 16  1  0  0  0  0
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 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 16 17  1  0  0  0  0
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 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
 14 15  1  0  0  0  0
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 11 10  1  0  0  0  0
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  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 28 71  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  1  0  0  0
 30 72  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 40 80  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 22 65  1  1  0  0  0
 24 66  1  1  0  0  0
 11 54  1  1  0  0  0
 16 59  1  6  0  0  0
 17 60  1  0  0  0  0
 18 61  1  1  0  0  0
 19 62  1  0  0  0  0
 20 63  1  6  0  0  0
 21 64  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 13 55  1  1  0  0  0
 15 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]23C([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@@]2(O[H])C([H])([H])C([H])([H])[C@]2([H])O[C@]32[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O11/c1-26-8-4-17-16(27(26,35)9-5-15(26)14-2-3-20(31)37-13-14)6-11-29(24-18(38-24)7-10-28(17,29)36)40-25-23(34)22(33)21(32)19(12-30)39-25/h2-3,13,15-19,21-25,30,32-36H,4-12H2,1H3/t15-,16+,17-,18-,19+,21+,22-,23+,24-,25-,26-,27+,28-,29+/m0/s1

> <INCHI_KEY>
MZHZXWLYKXXRAM-VFQDLYTLSA-N

> <FORMULA>
C29H40O11

> <MOLECULAR_WEIGHT>
564.628

> <EXACT_MASS>
564.257062108

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.65478850473014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1S,2S,5S,7S,8R,11R,12R,15R,16S)-2,12-dihydroxy-16-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxapentacyclo[9.7.0.0^{2,8}.0^{5,7}.0^{12,16}]octadecan-15-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.6361521766666665

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.986705258269378

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.177666827916958

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836986784066

> <JCHEM_POLAR_SURFACE_AREA>
178.67

> <JCHEM_REFRACTIVITY>
136.9495

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,2S,5S,7S,8R,11R,12R,15R,16S)-2,12-dihydroxy-16-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxapentacyclo[9.7.0.0^{2,8}.0^{5,7}.0^{12,16}]octadecan-15-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
   -1.1666   -0.6399   -2.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.0906   -1.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1084    0.0744   -1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.2391   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.8257    0.3773 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4389   -0.6818    0.6454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0057   -1.1130    2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -0.1972    3.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    1.2677    2.9188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2993    1.3985    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    1.1123    3.9729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0483    0.1091    3.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.5130    2.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2710   -0.2934    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    0.3079    0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6134    2.3888    2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3612    4.0874    3.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0078    2.6038    3.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    3.6049    3.7321 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0155    4.1503    2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    3.2194    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    1.7258    1.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1647    1.5691    1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -1.5511   -0.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6587   -1.5082   -0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -3.0274   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -3.5259   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -2.3643   -2.5772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7109   -2.4816   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -1.7546   -4.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -1.8234   -6.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -2.6488   -6.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -2.6941   -8.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.3506   -6.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -3.2486   -4.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.1587   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.4658   -2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -0.2473   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    0.4582   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -0.2848   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    1.8373   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    1.8991   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.9754    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -0.8416    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.1471    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -2.1329    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.2888    3.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -0.5592    4.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666    0.6627    4.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    0.1777    3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3101   -0.3337    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -1.3213    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -0.2523    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    2.4263    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225    2.1279    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    2.2843    4.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    4.1677    3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    3.2736    4.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    3.2925    6.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    1.9125    5.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    4.3611    4.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    5.1111    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    4.3656    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    3.5636    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    3.3531    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.9575    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -2.2068   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -3.1153   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -3.6251    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -3.7027   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -4.4609   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -2.3830   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -1.1513   -4.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.2898   -6.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -3.8693   -4.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  1
 34 35  1  0
  6 29  1  0
  2  3  1  0
  3  4  1  0
 27  9  1  0
 27  5  1  0
 34 40  2  0
 35 36  2  0
 36 37  1  0
 37 39  1  0
 39 40  1  0
  9  8  1  0
 37 38  2  0
  8  7  1  0
  2  1  1  6
 24 22  1  0
 23 24  1  0
 22 23  1  0
  7  6  1  0
 22  9  1  0
  2 29  1  0
  9 10  1  6
 27 26  1  0
 27 28  1  1
 26 25  1  0
 25 24  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33  2  1  0
  5  6  1  0
 33 34  1  0
 11 20  1  0
 20 18  1  0
 18 16  1  0
 16 13  1  0
 13 12  1  0
 12 11  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
  5  4  1  0
 14 15  1  0
 13 14  1  0
 11 10  1  0
  5 48  1  6
  6 49  1  1
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  8 52  1  0
  8 53  1  0
  7 50  1  0
  7 51  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 25 67  1  0
 25 68  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  1
 30 72  1  0
 35 78  1  0
 36 79  1  0
 40 80  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 22 65  1  1
 24 66  1  1
 11 54  1  1
 16 59  1  6
 17 60  1  0
 18 61  1  1
 19 62  1  0
 20 63  1  6
 21 64  1  0
 14 56  1  0
 14 57  1  0
 13 55  1  1
 15 58  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      -1.167  -0.640  -2.697  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.096  -1.091  -1.924  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.108   0.074  -1.919  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.702   1.239  -1.018  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.167   0.826   0.377  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.439  -0.682   0.645  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.006  -1.113   2.063  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.547  -0.197   3.158  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.141   1.268   2.919  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.299   1.399   2.812  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.082   1.112   3.973  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.048   0.109   3.657  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.187   0.513   2.884  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.271  -0.293   1.582  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.523   0.308   0.533  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.316   2.028   2.672  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.613   2.389   2.181  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.107   2.675   4.034  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.361   4.087   3.972  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.679   2.436   4.518  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.669   2.458   5.957  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.646   2.169   4.032  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.008   2.604   3.952  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.993   3.605   3.732  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.016   4.150   2.340  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.387   3.219   1.299  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.732   1.726   1.521  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.165   1.569   1.471  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.239  -1.551  -0.451  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.659  -1.508  -0.221  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.195  -3.027  -0.362  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.124  -3.526  -1.797  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.753  -2.364  -2.577  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.711  -2.482  -4.089  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.702  -1.755  -4.851  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.732  -1.823  -6.186  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.761  -2.649  -6.927  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.792  -2.694  -8.152  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.148  -3.351  -6.185  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.141  -3.249  -4.784  0.00  0.00           C+0
HETATM   41  H   UNK     0      -1.698   0.159  -2.168  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.871  -1.466  -2.844  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.912  -0.247  -3.688  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.264   0.458  -2.934  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.091  -0.285  -1.585  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.069   1.837  -1.520  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.573   1.899  -0.936  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.919   0.975   0.349  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.525  -0.842   0.591  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.086  -1.147   2.137  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.357  -2.133   2.260  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.639  -0.289   3.211  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.174  -0.559   4.123  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.467   0.663   4.756  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.047   0.178   3.479  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.310  -0.334   1.239  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.921  -1.321   1.728  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.723  -0.252   0.407  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.580   2.426   1.963  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.622   2.128   1.239  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.835   2.284   4.757  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.173   4.168   3.429  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.039   3.274   4.215  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.110   3.293   6.210  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.291   1.913   5.020  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.873   4.361   4.496  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.488   5.111   2.317  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.054   4.366   2.060  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.730   3.564   0.317  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.702   3.353   1.308  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.532   1.958   2.290  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.074  -2.207  -0.758  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.228  -3.115  -0.004  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.449  -3.625   0.292  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.919  -3.703  -2.083  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.679  -4.461  -1.926  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.819  -2.383  -2.298  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.437  -1.151  -4.326  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.462  -1.290  -6.781  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.928  -3.869  -4.378  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   29   33                                             
CONECT    3    2    4   44   45                                             
CONECT    4    3    5   46   47                                             
CONECT    5   27    6    4   48                                             
CONECT    6   29    7    5   49                                             
CONECT    7    8    6   50   51                                             
CONECT    8    9    7   52   53                                             
CONECT    9   27    8   22   10                                             
CONECT   10    9   11                                                       
CONECT   11   20   12   10   54                                             
CONECT   12   13   11                                                       
CONECT   13   16   12   14   55                                             
CONECT   14   15   13   56   57                                             
CONECT   15   14   58                                                       
CONECT   16   18   13   17   59                                             
CONECT   17   16   60                                                       
CONECT   18   20   16   19   61                                             
CONECT   19   18   62                                                       
CONECT   20   11   18   21   63                                             
CONECT   21   20   64                                                       
CONECT   22   24   23    9   65                                             
CONECT   23   24   22                                                       
CONECT   24   22   23   25   66                                             
CONECT   25   26   24   67   68                                             
CONECT   26   27   25   69   70                                             
CONECT   27    9    5   26   28                                             
CONECT   28   27   71                                                       
CONECT   29   30    6    2   31                                             
CONECT   30   29   72                                                       
CONECT   31   29   32   73   74                                             
CONECT   32   31   33   75   76                                             
CONECT   33   32    2   34   77                                             
CONECT   34   35   40   33                                                  
CONECT   35   34   36   78                                                  
CONECT   36   35   37   79                                                  
CONECT   37   36   39   38                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   34   39   80                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END

RDKit          3D

80 86  0  0  0  0  0  0  0  0999 V2000
   -1.1666   -0.6399   -2.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.0906   -1.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1084    0.0744   -1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.2391   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.8257    0.3773 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4389   -0.6818    0.6454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0057   -1.1130    2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -0.1972    3.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    1.2677    2.9188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2993    1.3985    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    1.1123    3.9729 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₁₁

Average Mass

564.6280 Da

Monoisotopic Mass

564.25706 Da

IUPAC Name

5-[(1S,2S,5S,7S,8R,11R,12R,15R,16S)-2,12-dihydroxy-16-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxapentacyclo[9.7.0.0^{2,8}.0^{5,7}.0^{12,16}]octadecan-15-yl]-2H-pyran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]23C([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@@]2(O[H])C([H])([H])C([H])([H])[C@]2([H])O[C@]32[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C29H40O11/c1-26-8-4-17-16(27(26,35)9-5-15(26)14-2-3-20(31)37-13-14)6-11-29(24-18(38-24)7-10-28(17,29)36)40-25-23(34)22(33)21(32)19(12-30)39-25/h2-3,13,15-19,21-25,30,32-36H,4-12H2,1H3/t15-,16+,17-,18-,19+,21+,22-,23+,24-,25-,26-,27+,28-,29+/m0/s1

InChI Key

MZHZXWLYKXXRAM-VFQDLYTLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Helleborus torquatus	JEOL database	Meng, Y., et al, Phytochemistry 57, 401 (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	-0.48	ALOGPS
logP	-0.64	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	178.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.95 m³·mol⁻¹	ChemAxon
Polarizability	57.65 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	No	ChemAxon

External Links

Not Available

References

General References

Meng, Y., et al. (2001). Meng, Y., et al, Phytochemistry 57, 401 (2001). Phytochem..

Showing NP-Card for hellebortin C (NP0028705)

MOL for NP0028705 (hellebortin C)

3D MOL for NP0028705 (hellebortin C)

3D SDF for NP0028705 (hellebortin C)

3D-SDF for NP0028705 (hellebortin C)

PDB for NP0028705 (hellebortin C)

3D PDB for NP0028705 (hellebortin C)

SMILES for NP0028705 (hellebortin C)

INCHI for NP0028705 (hellebortin C)

Structure for NP0028705 (hellebortin C)

3D Structure for NP0028705 (hellebortin C)