NP-MRD: Showing NP-Card for penidaleodiolide B (NP0334554)

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Record Information

Version

2.0

Created at

2024-09-10 05:50:59 UTC

Updated at

2024-09-16 10:47:17 UTC

NP-MRD ID

NP0334554

Natural Product DOI

https://doi.org/10.57994/3278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

penidaleodiolide B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252308232D          

 43 45  0  0  1  0            999 V2000
   -1.3486    2.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    2.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    0.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6096    0.2031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8640   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   -0.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5653    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -1.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    1.0281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7743    1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    0.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    1.4468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3061    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561    2.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    3.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    3.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    3.5377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9616    4.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    4.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    5.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    6.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    7.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    2.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    1.0405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0384    0.2156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7964   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -1.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  1  0  0  0
  8 16  2  0  0  0  0
 17  7  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 23 26  2  0  0  0  0
 22 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  6  0  0  0
 28 36  1  0  0  0  0
 21 36  1  0  0  0  0
 27 37  2  0  0  0  0
 20 38  1  1  0  0  0
 39 20  1  1  0  0  0
 39  6  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END


  Mrv2104 05252308232D          

 43 45  0  0  1  0            999 V2000
   -1.3486    2.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    2.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    0.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6096    0.2031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8640   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   -0.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5653    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -1.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    1.0281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7743    1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    0.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    1.4468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3061    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561    2.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    3.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    3.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    3.5377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9616    4.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    4.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    5.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    6.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    7.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    2.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    1.0405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0384    0.2156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7964   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -1.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  1  0  0  0
  8 16  2  0  0  0  0
 17  7  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 23 26  2  0  0  0  0
 22 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  6  0  0  0
 28 36  1  0  0  0  0
 21 36  1  0  0  0  0
 27 37  2  0  0  0  0
 20 38  1  1  0  0  0
 39 20  1  1  0  0  0
 39  6  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C)[C@]([H])([C@@H]2[C@H](C)C(=O)[C@@]1([C@H]2CC(=O)CC)C(=O)O[C@H](C)CC(O)=O)C1=C(C(=O)OC)C(=O)[C@](C)(O1)\C=C\C=C\CC

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O10/c1-8-10-11-12-13-30(6)27(36)24(28(37)39-7)25(41-30)23-18(5)31(29(38)40-16(3)14-21(33)34)20(15-19(32)9-2)22(23)17(4)26(31)35/h10-13,16-18,20,22-23H,8-9,14-15H2,1-7H3,(H,33,34)/b11-10+,13-12+/t16-,17+,18-,20+,22-,23-,30-,31-/m1/s1

> <INCHI_KEY>
SBKLWROOCMZPGU-WVQFXZCNSA-N

> <FORMULA>
C31H40O10

> <MOLECULAR_WEIGHT>
572.651

> <EXACT_MASS>
572.262147488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(1R,2R,3S,4R,5S,7S)-3-[(5R)-5-[(1E,3E)-hexa-1,3-dien-1-yl]-3-(methoxycarbonyl)-5-methyl-4-oxo-4,5-dihydrofuran-2-yl]-2,5-dimethyl-6-oxo-7-(2-oxobutyl)bicyclo[2.2.1]heptane-1-carbonyloxy]butanoic acid

> <JCHEM_LOGP>
4.656171103000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.988120355646776

> <JCHEM_PKA_STRONGEST_BASIC>
-4.938928124398893

> <JCHEM_POLAR_SURFACE_AREA>
150.34

> <JCHEM_REFRACTIVITY>
150.55310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1R,2R,3S,4R,5S,7S)-3-[(5R)-5-[(1E,3E)-hexa-1,3-dien-1-yl]-3-(methoxycarbonyl)-5-methyl-4-oxofuran-2-yl]-2,5-dimethyl-6-oxo-7-(2-oxobutyl)bicyclo[2.2.1]heptane-1-carbonyloxy]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0      -2.517   5.539   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.867   4.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.333   4.008   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.551   5.269   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.788   2.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.136   1.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.005   0.379   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.613  -0.686   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.021  -0.480   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.598  -0.698   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.922   0.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.202  -0.686   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.072  -2.221   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.596  -0.032   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.713  -2.234   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.383  -2.345   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.991   1.919   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.445   2.836   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -1.656   1.151   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      -4.318   2.701   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.305   4.241   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.543   5.157   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.011   4.693   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.147   5.734   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.813   7.237   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.345   3.190   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.054   6.617   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.514   6.604   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.662   8.137   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.408   9.031   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.556  10.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.302  11.458   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.450  12.991   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.851  13.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.005   6.911   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.051   5.135   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.948   7.871   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      -5.645   3.482   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      -5.658   1.942   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.672   0.402   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.087  -0.288   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.345  -0.379   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.604  -1.948   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8   17   42                                             
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10                                                            
CONECT   16    8                                                            
CONECT   17    7   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   38   39                                             
CONECT   21   20   22   36                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22   28   37                                                  
CONECT   28   27   29   35   36                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   28                                                            
CONECT   36   28   21                                                       
CONECT   37   27                                                            
CONECT   38   20                                                            
CONECT   39   20    6   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    7   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₀

Average Mass

572.6510 Da

Monoisotopic Mass

572.26215 Da

IUPAC Name

(3R)-3-[(1R,2R,3S,4R,5S,7S)-3-[(5R)-5-[(1E,3E)-hexa-1,3-dien-1-yl]-3-(methoxycarbonyl)-5-methyl-4-oxo-4,5-dihydrofuran-2-yl]-2,5-dimethyl-6-oxo-7-(2-oxobutyl)bicyclo[2.2.1]heptane-1-carbonyloxy]butanoic acid

Traditional Name

(3R)-3-[(1R,2R,3S,4R,5S,7S)-3-[(5R)-5-[(1E,3E)-hexa-1,3-dien-1-yl]-3-(methoxycarbonyl)-5-methyl-4-oxofuran-2-yl]-2,5-dimethyl-6-oxo-7-(2-oxobutyl)bicyclo[2.2.1]heptane-1-carbonyloxy]butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)[C@]([H])([C@@H]2[C@H](C)C(=O)[C@@]1([C@H]2CC(=O)CC)C(=O)O[C@H](C)CC(O)=O)C1=C(C(=O)OC)C(=O)[C@](C)(O1)\C=C\C=C\CC

InChI Identifier

InChI=1S/C31H40O10/c1-8-10-11-12-13-30(6)27(36)24(28(37)39-7)25(41-30)23-18(5)31(29(38)40-16(3)14-21(33)34)20(15-19(32)9-2)22(23)17(4)26(31)35/h10-13,16-18,20,22-23H,8-9,14-15H2,1-7H3,(H,33,34)/b11-10+,13-12+/t16-,17+,18-,20+,22-,23-,30-,31-/m1/s1

InChI Key

SBKLWROOCMZPGU-WVQFXZCNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	chenhp@mail.scuec.edu.cn	South-Central Minzu University	Heping Chen	2024-09-10	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	chenhp@mail.scuec.edu.cn	South-Central Minzu University	Heping Chen	2024-09-10	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	chenhp@mail.scuec.edu.cn	South-Central Minzu University	Heping Chen	2024-09-10	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	chenhp@mail.scuec.edu.cn	South-Central Minzu University	Heping Chen	2024-09-10	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	chenhp@mail.scuec.edu.cn	South-Central Minzu University	Heping Chen	2024-09-10	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	chenhp@mail.scuec.edu.cn	South-Central Minzu University	Heping Chen	2024-09-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	chenhp@mail.scuec.edu.cn	South-Central Minzu University	Heping Chen	2024-09-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	chenhp@mail.scuec.edu.cn	South-Central Minzu University	Heping Chen	2024-09-10	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
daleae L3SO		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	4.66	ChemAxon
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	150.34 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	150.55 m³·mol⁻¹	ChemAxon
Polarizability	0 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Wang QY, Chen HP, Tao H, Li X, Zhao Q, Liu JK: Penidaleodiolides A and B, Cage-Like Polyketides with Neurotransmission-Regulating Activity from the Soil Fungus Penicillium daleae L3SO. Org Lett. 2024 Sep 5. doi: 10.1021/acs.orglett.4c02741. [PubMed:39235108 ]

Showing NP-Card for penidaleodiolide B (NP0334554)

MOL for NP0334554 (penidaleodiolide B)

3D MOL for NP0334554 (penidaleodiolide B)

3D SDF for NP0334554 (penidaleodiolide B)

3D-SDF for NP0334554 (penidaleodiolide B)

PDB for NP0334554 (penidaleodiolide B)

3D PDB for NP0334554 (penidaleodiolide B)

SMILES for NP0334554 (penidaleodiolide B)

INCHI for NP0334554 (penidaleodiolide B)

Structure for NP0334554 (penidaleodiolide B)

3D Structure for NP0334554 (penidaleodiolide B)