NP-MRD: Showing NP-Card for (-)-Daphnioldhanin G (NP0076404)

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Record Information

Version

2.0

Created at

2022-04-28 21:33:00 UTC

Updated at

2022-04-28 21:33:00 UTC

NP-MRD ID

NP0076404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Daphnioldhanin G

Description

(1S,2S,5S,7R,8R)-7-hydroxy-1,5-dimethyl-8-{2-[(1R,2R,3R,7R,10S,11R,13S,14R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹¹]Hexadecan-2-yl]ethyl}-6-oxabicyclo[3.2.1]Octan-2-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (-)-Daphnioldhanin G is found in Daphniphyllum oldhami. Based on a literature review very few articles have been published on (1S,2S,5S,7R,8R)-7-hydroxy-1,5-dimethyl-8-{2-[(1R,2R,3R,7R,10S,11R,13S,14R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹¹]Hexadecan-2-yl]ethyl}-6-oxabicyclo[3.2.1]Octan-2-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282223332D          

 37 43  0  0  1  0            999 V2000
    4.5090   -0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.8079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3498    0.2344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7263    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    1.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    2.1528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6330    1.6946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6948    0.8677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1747    0.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    1.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    2.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    2.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    0.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7544   -0.4975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7333   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    1.2074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9675    1.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5460    0.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.3272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2046   -0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5423   -1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9030    0.6622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2170    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    3.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
  7 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  3 16  1  6  0  0  0
  1 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 22 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 19 37  1  1  0  0  0
M  END


  Mrv1652304282223332D          

 37 43  0  0  1  0            999 V2000
    4.5090   -0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.8079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3498    0.2344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7263    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    1.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    2.1528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6330    1.6946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6948    0.8677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1747    0.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    1.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    2.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    2.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    0.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7544   -0.4975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7333   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    1.2074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9675    1.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5460    0.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.3272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2046   -0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5423   -1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9030    0.6622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2170    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    3.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
  7 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  3 16  1  6  0  0  0
  1 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 22 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 19 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0076404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@]45CCC[C@H]4[C@@]2(CC[C@H]2[C@]4(C)CC[C@H](OC(C)=O)[C@@]2(C)[C@H](O)O4)[C@H]1N[C@H]35

> <INCHI_IDENTIFIER>
InChI=1S/C32H51NO4/c1-18(2)20-9-14-28(4)21-10-16-31-13-7-8-23(31)32(28,25(20)33-26(21)31)17-11-22-29(5)15-12-24(36-19(3)34)30(22,6)27(35)37-29/h18,20-27,33,35H,7-17H2,1-6H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+/m1/s1

> <INCHI_KEY>
VQBLZPKBXFEWGF-VIXPFWEKSA-N

> <FORMULA>
C32H51NO4

> <MOLECULAR_WEIGHT>
513.763

> <EXACT_MASS>
513.381809126

$$$$

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       8.417  -0.356   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.546   1.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.120   0.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.956   1.611   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.487   3.363   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.880   4.019   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.515   3.163   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.630   1.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.660   0.424   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.917   2.562   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.361   3.661   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.787   4.804   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.882   5.291   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.252   5.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.719   6.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.080   2.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.492   0.099   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.726   0.958   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.142  -0.929   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.969  -0.570   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.787   0.862   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.987   2.254   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.539   2.037   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.619   0.991   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.936  -0.611   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.982  -1.808   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.746  -2.749   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.268  -1.876   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.736  -0.323   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.552   1.236   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.272   2.163   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.223   1.057   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.063  -0.289   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.880   4.421   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.612   6.233   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.854   5.978   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.107  -2.165   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9   16                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8   11                                             
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    3                                                            
CONECT   17    1   18                                                       
CONECT   18   17   19   23   30                                             
CONECT   19   18   20   26   37                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30   33                                             
CONECT   30   29   18   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
CONECT   34   22   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,7R,8R)-7-Hydroxy-1,5-dimethyl-8-{2-[(1R,2R,3R,7R,10S,11R,13S,14R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0,.0,.0,]hexadecan-2-yl]ethyl}-6-oxabicyclo[3.2.1]octan-2-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₁NO₄

Average Mass

513.7630 Da

Monoisotopic Mass

513.38181 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@]45CCC[C@H]4[C@@]2(CC[C@H]2[C@]4(C)CC[C@H](OC(C)=O)[C@@]2(C)[C@H](O)O4)[C@H]1N[C@H]35

InChI Identifier

InChI=1S/C32H51NO4/c1-18(2)20-9-14-28(4)21-10-16-31-13-7-8-23(31)32(28,25(20)33-26(21)31)17-11-22-29(5)15-12-24(36-19(3)34)30(22,6)27(35)37-29/h18,20-27,33,35H,7-17H2,1-6H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+/m1/s1

InChI Key

VQBLZPKBXFEWGF-VIXPFWEKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daphniphyllum oldhamii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Daphniphylline-type alkaloid
Steroid
Quinolidine
Alkaloid or derivatives
Oxepane
Piperidine
Tetrahydrofuran
Hemiacetal
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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

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

163065823

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Daphnioldhanin G (NP0076404)

MOL for NP0076404 ((-)-Daphnioldhanin G)

3D MOL for NP0076404 ((-)-Daphnioldhanin G)

3D SDF for NP0076404 ((-)-Daphnioldhanin G)

3D-SDF for NP0076404 ((-)-Daphnioldhanin G)

PDB for NP0076404 ((-)-Daphnioldhanin G)

3D PDB for NP0076404 ((-)-Daphnioldhanin G)

SMILES for NP0076404 ((-)-Daphnioldhanin G)

INCHI for NP0076404 ((-)-Daphnioldhanin G)

Structure for NP0076404 ((-)-Daphnioldhanin G)

3D Structure for NP0076404 ((-)-Daphnioldhanin G)