NP-MRD: Showing NP-Card for pullenvalene G (NP0341919)

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Record Information

Version

2.0

Created at

2024-10-25 03:00:03 UTC

Updated at

2024-10-31 23:35:09 UTC

NP-MRD ID

NP0341919

Natural Product DOI

https://doi.org/10.57994/3409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pullenvalene G

Description

Based on a literature review very few articles have been published on pullenvalene G.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01222303112D          

 51 55  0  0  1  0            999 V2000
    6.5075    2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    1.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4300    1.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782    0.7526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2155    0.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9047    0.8359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6901   -0.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   -0.4411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0009   -0.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744   -0.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6226   -1.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -0.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1479   -0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    2.3884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4683    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    3.1257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8091    3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    3.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0924    3.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0055    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    3.5764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6946    3.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    4.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    4.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9391    3.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2110    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    3.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    4.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    5.4537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8640    6.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    6.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    6.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    5.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    5.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    4.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    2.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    3.2961    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
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  6 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 43 48  1  0  0  0  0
 37 48  1  0  0  0  0
 34 49  1  6  0  0  0
 24 50  1  1  0  0  0
 24 51  1  0  0  0  0
  2 51  1  0  0  0  0
M  END


  Mrv2104 01222303112D          

 51 55  0  0  1  0            999 V2000
    6.5075    2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    1.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4300    1.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782    0.7526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2155    0.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9047    0.8359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6901   -0.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   -0.4411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0009   -0.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744   -0.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6226   -1.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -0.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1479   -0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    2.3884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4683    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    3.1257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8091    3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    3.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0924    3.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0055    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    3.5764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6946    3.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    4.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    4.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9391    3.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2110    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    3.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    4.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    5.4537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8640    6.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    6.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    6.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    5.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    5.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    4.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    2.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    3.2961    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
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  6 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 43 48  1  0  0  0  0
 37 48  1  0  0  0  0
 34 49  1  6  0  0  0
 24 50  1  1  0  0  0
 24 51  1  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@]3([H])OC(C)(C)[C@@H](CC[C@@]3(C)C1=CC[C@]2(C)[C@@H](C)CC[C@H]1O[C@@H](CC[C@]1(C)O)C(C)(C)O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H65NO10/c1-21(10-12-29-38(9,45)19-16-26(47-29)34(3,4)44)36(7)17-14-24-23(36)11-13-28-37(24,8)18-15-27(35(5,6)49-28)48-33-30(39-22(2)41)32(43)31(42)25(20-40)46-33/h14,21,23,25-33,40,42-45H,10-13,15-20H2,1-9H3,(H,39,41)/t21-,23-,25+,26-,27+,28-,29+,30+,31+,32+,33+,36+,37-,38-/m0/s1

> <INCHI_KEY>
PBOBMSHZOICVEP-RIZPDNKSSA-N

> <FORMULA>
C38H65NO10

> <MOLECULAR_WEIGHT>
695.935

> <EXACT_MASS>
695.460847297

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
78.9132866290427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(3R,5aS,7aR,8R,10bS)-8-[(2S)-4-[(2R,3S,6S)-3-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]butan-2-yl]-4,4,8,10b-tetramethyl-1H,2H,3H,4H,5aH,6H,7H,7aH,8H,9H,10bH-indeno[5,4-b]oxepin-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_LOGP>
2.3919390189999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.02119923160229

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.413558717820237

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5719372461149754

> <JCHEM_POLAR_SURFACE_AREA>
167.17

> <JCHEM_REFRACTIVITY>
183.93250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(3R,5aS,7aR,8R,10bS)-8-[(2S)-4-[(2R,3S,6S)-3-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]butan-2-yl]-4,4,8,10b-tetramethyl-1H,2H,3H,5aH,6H,7H,7aH,9H-indeno[5,4-b]oxepin-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JAN-23         0                                  
HETATM    1  C   UNK     0      12.147   4.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.652   5.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.343   6.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.626   3.633   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.003   2.942   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.093   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.469   0.714   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      14.755   1.560   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      16.132   0.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.418   1.716   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.222  -0.668   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.559  -0.823   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.935  -1.514   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.272  -1.670   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.362  -3.207   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.896  -0.979   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.609  -1.826   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.233  -1.135   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.806   0.558   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.407   2.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.911   3.060   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.266   4.458   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.474   3.138   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.957   5.835   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.110   7.121   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.573   7.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.882   5.655   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       3.906   6.846   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       5.729   4.369   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.767   3.166   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.326   3.709   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.397   5.247   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.877   5.495   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.821   6.676   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.297   6.892   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.721   8.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.804   8.536   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.753   7.323   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.394   6.599   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.230   5.859   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.278   7.539   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.853   8.968   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.904  10.180   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.479  11.609   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.055  13.037   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.051  12.184   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.908  11.033   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.379   9.964   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.771   7.889   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0       8.897   4.615   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0       9.464   6.153   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   51                                             
CONECT    3    2                                                            
CONECT    4    2    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16    6                                                       
CONECT   20    4   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22   25   50   51                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   32                                             
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   49                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   43   37                                                       
CONECT   49   34                                                            
CONECT   50   24                                                            
CONECT   51   24    2                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₅NO₁₀

Average Mass

695.9350 Da

Monoisotopic Mass

695.46085 Da

IUPAC Name

N-[(2R,3R,4R,5S,6R)-2-{[(3R,5aS,7aR,8R,10bS)-8-[(2S)-4-[(2R,3S,6S)-3-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]butan-2-yl]-4,4,8,10b-tetramethyl-1H,2H,3H,4H,5aH,6H,7H,7aH,8H,9H,10bH-indeno[5,4-b]oxepin-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Traditional Name

N-[(2R,3R,4R,5S,6R)-2-{[(3R,5aS,7aR,8R,10bS)-8-[(2S)-4-[(2R,3S,6S)-3-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]butan-2-yl]-4,4,8,10b-tetramethyl-1H,2H,3H,5aH,6H,7H,7aH,9H-indeno[5,4-b]oxepin-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@]3([H])OC(C)(C)[C@@H](CC[C@@]3(C)C1=CC[C@]2(C)[C@@H](C)CC[C@H]1O[C@@H](CC[C@]1(C)O)C(C)(C)O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O

InChI Identifier

InChI=1S/C38H65NO10/c1-21(10-12-29-38(9,45)19-16-26(47-29)34(3,4)44)36(7)17-14-24-23(36)11-13-28-37(24,8)18-15-27(35(5,6)49-28)48-33-30(39-22(2)41)32(43)31(42)25(20-40)46-33/h14,21,23,25-33,40,42-45H,10-13,15-20H2,1-9H3,(H,39,41)/t21-,23-,25+,26-,27+,28-,29+,30+,31+,32+,33+,36+,37-,38-/m0/s1

InChI Key

PBOBMSHZOICVEP-RIZPDNKSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	2.39	ChemAxon
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	167.17 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	183.93 m³·mol⁻¹	ChemAxon
Polarizability	78.91 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for pullenvalene G (NP0341919)

MOL for NP0341919 (pullenvalene G)

3D MOL for NP0341919 (pullenvalene G)

3D SDF for NP0341919 (pullenvalene G)

3D-SDF for NP0341919 (pullenvalene G)

PDB for NP0341919 (pullenvalene G)

3D PDB for NP0341919 (pullenvalene G)

SMILES for NP0341919 (pullenvalene G)

INCHI for NP0341919 (pullenvalene G)

Structure for NP0341919 (pullenvalene G)

3D Structure for NP0341919 (pullenvalene G)