NP-MRD: Showing NP-Card for Hypoglaunine A (NP0139092)

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Record Information

Version

2.0

Created at

2022-06-29 19:39:03 UTC

Updated at

2022-06-29 19:39:03 UTC

NP-MRD ID

NP0139092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hypoglaunine A

Description

[18,19,21,22,24-Pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7,9,11-trien-20-yl]methyl furan-3-carboxylate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Hypoglaunine A is found in Tripterygium hypoglaucum. [18,19,21,22,24-Pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7,9,11-trien-20-yl]methyl furan-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171519462D          

 62 67  0  0  0  0            999 V2000
    9.3891    3.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966    3.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6768    2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664    2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6111    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7886    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3215    1.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6424    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    1.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853    1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    1.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    0.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033   -1.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    2.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    3.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    4.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    5.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    4.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    5.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    5.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    6.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797    4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    4.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990    5.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005    6.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    3.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5254    4.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233    5.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.7540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5313    3.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    2.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 53 60  1  0  0  0  0
 16 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    0.3269    5.7462    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    4.6385   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    4.8253   -2.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    3.3471   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    2.2025   -1.2691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0387    1.4957   -0.9818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2304    2.1543   -1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    1.9890   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    1.6716   -1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666    2.1323    0.5052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9246    3.0398    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400    2.9109    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243    0.9673    1.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3524    1.5188    2.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208   -0.0579    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317    0.2842    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2498   -0.6336   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1490   -1.8827    0.4080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0837   -2.2438    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -1.3760    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -1.9801    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -2.5840    3.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -2.0115    2.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1492   -2.5804    2.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -0.8577    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1330   -2.4621   -1.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6095   -3.5472   -3.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5125   -2.6994    0.1388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8368   -2.1164    0.5108 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8828   -3.1081    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -3.4296    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -4.4627    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -2.8459    2.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.9366   -0.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8631   -1.4958   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.6857   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -2.3683   -3.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -1.1920   -1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    0.1087   -0.2695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4087    0.6018    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    1.1932    1.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    2.1892    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2938    1.6748   -2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    1.3795   -4.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    2.4943   -1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5374    0.1002   -2.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.5852   -1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6948    5.8977    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    5.5639    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    2.6748   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4949   -4.2806    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.5653    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967   -1.8179   -3.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62109  1  0
M  END


  Mrv1533004171519462D          

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 60 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2=CC=NC=C2C(=O)OCC2(C)OC34C(OC(C)=O)C2C(OC(C)=O)C(OC(C)=O)C3(COC(=O)C2=COC=C2)C(OC(C)=O)C(OC(C)=O)C(OC(=O)C1(C)O)C4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO20/c1-18-25-10-12-42-14-26(25)35(49)54-16-37(7)27-28(56-19(2)43)32(59-22(5)46)40(17-55-34(48)24-11-13-53-15-24)33(60-23(6)47)29(57-20(3)44)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3

> <INCHI_KEY>
SNHDYNFTVFWAHX-UHFFFAOYSA-N

> <FORMULA>
C41H47NO20

> <MOLECULAR_WEIGHT>
873.814

> <EXACT_MASS>
873.269142917

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
83.69154140735236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-3-carboxylate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
-0.08177467300000131

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.84637997966334

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08852472222748

> <JCHEM_PKA_STRONGEST_BASIC>
3.175458677926223

> <JCHEM_POLAR_SURFACE_AREA>
286.11999999999995

> <JCHEM_REFRACTIVITY>
197.93240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      17.526   7.149   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.047   6.500   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.197   4.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.732   5.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.604   3.794   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.941   2.404   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      16.405   2.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.533   3.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.266   2.583   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.771   1.046   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.819   1.969   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.303   1.511   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.715   1.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.783   0.120   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.426   3.192   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.344   4.395   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.611   3.218   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.253   3.545   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.770   1.746   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.360   0.251   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.202   2.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.067   2.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.616   2.783   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.680   1.056   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.179  -0.593   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.793  -2.078   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.781  -1.443   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.536   4.399   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.680   4.061   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.934   3.715   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.814   2.591   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.362   4.210   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.952   5.237   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.664   6.519   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.314   7.495   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.764   7.212   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.121   7.159   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.775   8.297   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.245   8.127   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.609   9.529   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.747  10.567   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.086   9.805   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.094   6.815   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.534   8.464   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.172  10.160   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.848  11.153   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.268  11.379   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.482   7.528   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.938   9.207   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.705  10.920   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.797  12.526   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.201  11.434   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.830   6.738   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.181   7.587   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.627   8.207   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.857   9.842   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.122   7.756   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.793   9.223   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      16.369   8.874   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.706   5.189   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.192   5.737   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.303   5.145   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   22                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   33   60                                             
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   13   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   16   34   43                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
CONECT   43   33   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54   60                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    2   58   59                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   53   16   61   62                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Value	Source
[18,19,21,22,24-Pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7,9,11-trien-20-yl]methyl furan-3-carboxylic acid	Generator

Chemical Formula

C₄₁H₄₇NO₂₀

Average Mass

873.8140 Da

Monoisotopic Mass

873.26914 Da

IUPAC Name

[18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2=CC=NC=C2C(=O)OCC2(C)OC34C(OC(C)=O)C2C(OC(C)=O)C(OC(C)=O)C3(COC(=O)C2=COC=C2)C(OC(C)=O)C(OC(C)=O)C(OC(=O)C1(C)O)C4(C)O

InChI Identifier

InChI=1S/C41H47NO20/c1-18-25-10-12-42-14-26(25)35(49)54-16-37(7)27-28(56-19(2)43)32(59-22(5)46)40(17-55-34(48)24-11-13-53-15-24)33(60-23(6)47)29(57-20(3)44)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3

InChI Key

SNHDYNFTVFWAHX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tripterygium hypoglaucum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Agarofuran
Sesquiterpenoid
Furoic acid ester
Pyridine carboxylic acid
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Pyridine
Monosaccharide
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.92	ALOGPS
logP	-0.082	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	286.12 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	197.93 m³·mol⁻¹	ChemAxon
Polarizability	83.69 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78190042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Hypoglaunine A (NP0139092)

MOL for NP0139092 (Hypoglaunine A)

3D MOL for NP0139092 (Hypoglaunine A)

3D SDF for NP0139092 (Hypoglaunine A)

3D-SDF for NP0139092 (Hypoglaunine A)

PDB for NP0139092 (Hypoglaunine A)

3D PDB for NP0139092 (Hypoglaunine A)

SMILES for NP0139092 (Hypoglaunine A)

INCHI for NP0139092 (Hypoglaunine A)

Structure for NP0139092 (Hypoglaunine A)

3D Structure for NP0139092 (Hypoglaunine A)