NP-MRD: Showing NP-Card for 15-Angeloylgermine (NP0069435)

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Record Information

Version

2.0

Created at

2022-04-28 14:46:47 UTC

Updated at

2022-04-28 14:46:47 UTC

NP-MRD ID

NP0069435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-Angeloylgermine

Description

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,22,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-13-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids. 15-Angeloylgermine is found in Veratrum dahuricum and Veratrum taliense. Based on a literature review very few articles have been published on (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,22,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-13-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216462D          

 42 48  0  0  1  0            999 V2000
    8.0762    0.9571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5232    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3223   -0.5106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2522    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  1  0  0  0
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 13 41  1  1  0  0  0
  1 42  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282216462D          

 42 48  0  0  1  0            999 V2000
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    7.3223   -0.5106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8752    0.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.5914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1213   -1.2848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9453   -1.2444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6655   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -2.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -2.0187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9203   -2.0591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4733   -1.3657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8502   -0.6319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2399   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -0.3957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432   -1.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0001   -1.7862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2196   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -0.7271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7399    0.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5569    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0321   -0.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0304    0.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   -2.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -2.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -3.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -4.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893   -4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4532    1.6910    0.0000 C   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  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  6  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 23 31  1  1  0  0  0
 20 32  1  6  0  0  0
 15 33  1  6  0  0  0
 14 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 13 41  1  1  0  0  0
  1 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0069435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H](C[C@@H](O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5O

> <INCHI_IDENTIFIER>
InChI=1S/C32H49NO9/c1-6-16(3)27(37)41-26-24(36)23-17(14-33-13-15(2)7-8-21(33)29(23,5)38)18-12-30-25(31(18,26)39)19(34)11-20-28(30,4)10-9-22(35)32(20,40)42-30/h6,15,17-26,34-36,38-40H,7-14H2,1-5H3/b16-6-/t15-,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
YPWYCYNAPNRIIN-BEVWQJMMSA-N

> <FORMULA>
C32H49NO9

> <MOLECULAR_WEIGHT>
591.742

> <EXACT_MASS>
591.340732162

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.11493050442729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,22,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-13-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.7065040439999992

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.98195955728977

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.91502965994674

> <JCHEM_PKA_STRONGEST_BASIC>
7.971265522614003

> <JCHEM_POLAR_SURFACE_AREA>
160.15

> <JCHEM_REFRACTIVITY>
151.80820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,22,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-13-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      15.076   1.787   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.910   0.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.206  -0.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.668  -0.953   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      12.834   0.341   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.537   1.711   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.296   0.266   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.592  -1.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.426  -2.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.965  -2.323   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.309  -3.074   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.094  -3.857   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.723  -3.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.185  -3.844   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.350  -2.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.054  -1.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.914  -0.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.446  -0.739   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.801  -2.332   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.600  -3.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.143  -2.891   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.074  -1.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.115   0.068   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.773   1.686   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.238   1.876   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.417   0.535   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.793  -0.307   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.657   0.668   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.741  -1.846   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.920   0.175   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.370   0.959   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.906  -4.844   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.521  -3.847   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.481  -5.213   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.315  -6.508   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.853  -6.432   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.612  -7.878   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.073  -7.953   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.239  -6.659   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.446  -9.172   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.557  -5.063   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.779   3.156   0.000  0.00  0.00           C+0
CONECT    1    2    6   42                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9    4   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   41                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16   19   33                                             
CONECT   16   15    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23   28                                             
CONECT   19   18   15   20                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24   31                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   22   28   29                                             
CONECT   28   27   18                                                       
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   23                                                            
CONECT   32   20                                                            
CONECT   33   15                                                            
CONECT   34   14   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   13                                                            
CONECT   42    1                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,22,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-13-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₂H₄₉NO₉

Average Mass

591.7420 Da

Monoisotopic Mass

591.34073 Da

IUPAC Name

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,22,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-13-yl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H](C[C@@H](O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5O

InChI Identifier

InChI=1S/C32H49NO9/c1-6-16(3)27(37)41-26-24(36)23-17(14-33-13-15(2)7-8-21(33)29(23,5)38)18-12-30-25(31(18,26)39)19(34)11-20-28(30,4)10-9-22(35)32(20,40)42-30/h6,15,17-26,34-36,38-40H,7-14H2,1-5H3/b16-6-/t15-,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29+,30+,31-,32-/m0/s1

InChI Key

YPWYCYNAPNRIIN-BEVWQJMMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Veratrum dahuricum	LOTUS Database	35616633
Veratrum taliense	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Cerveratrum-type alkaloids

Alternative Parents

Substituents

Cerveratrum-type alkaloid
Azasteroid
Quinolizidine
Alkaloid or derivatives
Oxepane
Fatty acid ester
Piperidine
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary aliphatic amine
Tertiary amine
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.1	ALOGPS
logP	0.71	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.92	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	160.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	151.81 m³·mol⁻¹	ChemAxon
Polarizability	64.11 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

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

100937115

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 15-Angeloylgermine (NP0069435)

MOL for NP0069435 (15-Angeloylgermine)

3D MOL for NP0069435 (15-Angeloylgermine)

3D SDF for NP0069435 (15-Angeloylgermine)

3D-SDF for NP0069435 (15-Angeloylgermine)

PDB for NP0069435 (15-Angeloylgermine)

3D PDB for NP0069435 (15-Angeloylgermine)

SMILES for NP0069435 (15-Angeloylgermine)

INCHI for NP0069435 (15-Angeloylgermine)

Structure for NP0069435 (15-Angeloylgermine)

3D Structure for NP0069435 (15-Angeloylgermine)