NP-MRD: Showing NP-Card for chameuncinone B (NP0351210)

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Record Information

Version

2.0

Created at

2025-06-28 16:23:40 UTC

Updated at

2025-06-29 01:04:21 UTC

NP-MRD ID

NP0351210

Natural Product DOI

https://doi.org/10.57994/4200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chameuncinone B

Description

chameuncinone B was first documented in 2025 (PMID: 40491060). Based on a literature review very few articles have been published on chameuncinone B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022309332D          

 46 49  0  0  1  0            999 V2000
   -5.0131   -2.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -0.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -1.1705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1552   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -2.4080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6283   -2.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    1.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -0.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    1.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -1.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9037   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -2.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -4.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 21 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
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 23 34  2  0  0  0  0
 35 22  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 19 40  1  0  0  0  0
 15 41  1  6  0  0  0
 15 42  1  0  0  0  0
  8 43  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END


  Mrv2104 01022309332D          

 46 49  0  0  1  0            999 V2000
   -5.0131   -2.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -0.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -1.1705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1552   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -2.4080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6283   -2.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    1.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -0.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    1.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -1.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9037   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -2.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -4.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 21 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
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 23 34  2  0  0  0  0
 35 22  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 19 40  1  0  0  0  0
 15 41  1  6  0  0  0
 15 42  1  0  0  0  0
  8 43  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351210

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H]1C[C@](C)(OC2=C(C=O)C(O)=C(C=O)C(O)=C12)\C=C\CC1=CCC2([C@@H](CC(C)C)C1)C(=O)C(C)(C)C(=O)C(C)(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O8/c1-21(2)15-24-18-37(9,46-31-27(20-40)29(41)26(19-39)30(42)28(24)31)13-10-11-23-12-14-38(25(17-23)16-22(3)4)33(44)35(5,6)32(43)36(7,8)34(38)45/h10,12-13,19-22,24-25,41-42H,11,14-18H2,1-9H3/b13-10+/t24-,25-,37+/m0/s1

> <INCHI_KEY>
BKCPVYUHWBFCKP-BJVOOHIOSA-N

> <FORMULA>
C38H50O8

> <MOLECULAR_WEIGHT>
634.81

> <EXACT_MASS>
634.35056857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.36213575977962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-5,7-dihydroxy-2-methyl-4-(2-methylpropyl)-2-[(1E)-3-[(5S)-8,8,10,10-tetramethyl-5-(2-methylpropyl)-7,9,11-trioxospiro[5.5]undec-2-en-3-yl]prop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-6,8-dicarbaldehyde

> <JCHEM_LOGP>
11.258174155999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.38794234730777

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.889063834672689

> <JCHEM_PKA_STRONGEST_BASIC>
-4.963456763682215

> <JCHEM_POLAR_SURFACE_AREA>
135.04

> <JCHEM_REFRACTIVITY>
181.21290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-5,7-dihydroxy-2-methyl-4-(2-methylpropyl)-2-[(1E)-3-[(5S)-8,8,10,10-tetramethyl-5-(2-methylpropyl)-7,9,11-trioxospiro[5.5]undec-2-en-3-yl]prop-1-en-1-yl]-3,4-dihydro-1-benzopyran-6,8-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0      -9.358  -5.265   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.024  -4.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.024  -2.955   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.358  -2.185   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -10.691  -2.955   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.690  -2.185   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.690  -0.645   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.357  -2.955   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.023  -2.185   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.023  -0.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.689   0.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.689   1.665   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.356  -0.645   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.689  -2.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.689  -4.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.173  -4.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.183  -5.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.140   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.860  -3.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.870  -2.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.397  -1.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.914  -0.798   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.924   0.381   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.451   1.828   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.934   2.096   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.451   3.368   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.967   2.096   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.957   0.916   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.291   0.146   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.947   2.096   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.430  -0.531   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.925  -0.904   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.494   3.543   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.407   0.114   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.904  -1.978   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.420  -1.711   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.410  -2.890   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.927  -2.623   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.883  -4.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.377  -3.425   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.163  -5.942   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.023  -5.265   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.357  -4.495   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.690  -5.265   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.690  -6.805   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.024  -7.575   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   43                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   41   42                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   40                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31   35                                             
CONECT   23   22   24   34                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   33                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   22   32                                                  
CONECT   32   31                                                            
CONECT   33   27                                                            
CONECT   34   23                                                            
CONECT   35   22   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   19                                                       
CONECT   41   15                                                            
CONECT   42   15   43                                                       
CONECT   43    8   42   44                                                  
CONECT   44   43    2   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₈

Average Mass

634.8100 Da

Monoisotopic Mass

634.35057 Da

IUPAC Name

(2S,4S)-5,7-dihydroxy-2-methyl-4-(2-methylpropyl)-2-[(1E)-3-[(5S)-8,8,10,10-tetramethyl-5-(2-methylpropyl)-7,9,11-trioxospiro[5.5]undec-2-en-3-yl]prop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-6,8-dicarbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1C[C@](C)(OC2=C(C=O)C(O)=C(C=O)C(O)=C12)\C=C\CC1=CCC2([C@@H](CC(C)C)C1)C(=O)C(C)(C)C(=O)C(C)(C)C2=O

InChI Identifier

InChI=1S/C38H50O8/c1-21(2)15-24-18-37(9,46-31-27(20-40)29(41)26(19-39)30(42)28(24)31)13-10-11-23-12-14-38(25(17-23)16-22(3)4)33(44)35(5,6)32(43)36(7,8)34(38)45/h10,12-13,19-22,24-25,41-42H,11,14-18H2,1-9H3/b13-10+/t24-,25-,37+/m0/s1

InChI Key

BKCPVYUHWBFCKP-BJVOOHIOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	656155668@qq.com	JNU	HUANG QIAN	2025-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	656155668@qq.com	JNU	HUANG QIAN	2025-06-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	656155668@qq.com	JNU	HUANG QIAN	2025-06-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	656155668@qq.com	JNU	HUANG QIAN	2025-06-20	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	656155668@qq.com	JNU	HUANG QIAN	2025-06-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	656155668@qq.com	JNU	HUANG QIAN	2025-06-20	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	656155668@qq.com	JNU	HUANG QIAN	2025-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.0 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100.0, CDCl₃, simulated)	656155668@qq.com	JNU	HUANG QIAN	2025-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.0, CDCl₃, simulated)	656155668@qq.com	JNU	HUANG QIAN	2025-06-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Chamelaucium uncinatum		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	11.26	ChemAxon
pKa (Strongest Acidic)	6.89	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	181.21 m³·mol⁻¹	ChemAxon
Polarizability	70.36 Å³	ChemAxon
Number of Rings	4	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

Huang Q, Li NP, Lin K, Wang JM, Wu ZL, Wang WJ, Cao JQ, Wang Z, Tu ZC, Cheng MJ, Ye WC, Wang L: Discovery and Biomimetic Syntheses of Phloroglucinol-Monoterpene-Triketone Hybrids from Chamelaucium uncinatum with Hypoglycemic Activity. Org Lett. 2025 Jun 9. doi: 10.1021/acs.orglett.5c01159. [PubMed:40491060 ]
DOI: 10.1021/acs.orglett.5c01159
PMID: 40491060

Showing NP-Card for chameuncinone B (NP0351210)

MOL for NP0351210 (chameuncinone B)

3D MOL for NP0351210 (chameuncinone B)

3D SDF for NP0351210 (chameuncinone B)

3D-SDF for NP0351210 (chameuncinone B)

PDB for NP0351210 (chameuncinone B)

3D PDB for NP0351210 (chameuncinone B)

SMILES for NP0351210 (chameuncinone B)

INCHI for NP0351210 (chameuncinone B)

Structure for NP0351210 (chameuncinone B)

3D Structure for NP0351210 (chameuncinone B)