NP-MRD: Showing NP-Card for Millmerranone B (NP0333221)

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Record Information

Version

2.0

Created at

2024-05-12 21:30:02 UTC

Updated at

2026-02-17 16:06:20 UTC

NP-MRD ID

NP0333221

Natural Product DOI

https://doi.org/10.57994/2552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Millmerranone B

Description

Millmerranone B was first documented in 2021 (PMID: 34636579).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311162200012D          

 41 45  0  0  1  0            999 V2000
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1449    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3347   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6351    0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 17 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
 14 32  1  0  0  0  0
  8 32  1  0  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END


  Mrv1652311162200012D          

 41 45  0  0  1  0            999 V2000
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1449    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3347   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6351    0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 17 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
 14 32  1  0  0  0  0
  8 32  1  0  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C(OC)=C(O)C(=O)[C@]34C)O2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O11/c1-26(2)24(39-8)21(31)23(32)28(4)29(26,34)10-9-27(3)30(28,35)14-16-18(41-27)13-17(40-25(16)33)15-11-19(36-5)22(38-7)20(12-15)37-6/h11-13,31,34-35H,9-10,14H2,1-8H3/t27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
SCOGFOIMRCIZIS-GOGZTAQTSA-N

> <FORMULA>
C30H36O11

> <MOLECULAR_WEIGHT>
572.607

> <EXACT_MASS>
572.225761979

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.818652014298664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aR,7aR,11aS,11bS)-7a,10,11b-trihydroxy-9-methoxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

> <JCHEM_LOGP>
1.4283980330000015

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.924333738439021

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.767346382308374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4061136774581984

> <JCHEM_POLAR_SURFACE_AREA>
150.21

> <JCHEM_REFRACTIVITY>
148.95399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5aR,7aR,11aS,11bS)-7a,10,11b-trihydroxy-9-methoxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-7,12-dihydro-6H-2,5-dioxatetraphene-1,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-NOV-22         0                                  
HETATM    1  O   UNK     0       6.375   3.098   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.870   1.643   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.383  -2.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.870  -2.431   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.358  -2.722   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.919   1.661   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.691   0.188   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.195  -1.267   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.707  -1.558   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.211  -3.013   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.723  -3.304   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.715  -0.394   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.228  -0.685   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.236   0.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.211   1.061   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.219   2.225   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.715   3.680   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.699   1.352   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.326   1.934   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.342   3.680   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.350  -1.558   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.895  -1.849   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.423  -1.934   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.920  -0.638   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.415   1.352   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.919   2.807   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.399   3.680   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4    5   10                                             
CONECT    4    3                                                            
CONECT    5    3    6   33   34                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   32                                             
CONECT    9    8                                                            
CONECT   10    8    3   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   17                                                       
CONECT   29   16   30                                                       
CONECT   30   29   13   31                                                  
CONECT   31   30                                                            
CONECT   32   14    8                                                       
CONECT   33    5                                                            
CONECT   34    5   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37    2   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₁

Average Mass

572.6070 Da

Monoisotopic Mass

572.22576 Da

IUPAC Name

(5aR,7aR,11aS,11bS)-7a,10,11b-trihydroxy-9-methoxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

Traditional Name

(5aR,7aR,11aS,11bS)-7a,10,11b-trihydroxy-9-methoxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-7,12-dihydro-6H-2,5-dioxatetraphene-1,11-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C(OC)=C(O)C(=O)[C@]34C)O2)C(=O)O1

InChI Identifier

InChI=1S/C30H36O11/c1-26(2)24(39-8)21(31)23(32)28(4)29(26,34)10-9-27(3)30(28,35)14-16-18(41-27)13-17(40-25(16)33)15-11-19(36-5)22(38-7)20(12-15)37-6/h11-13,31,34-35H,9-10,14H2,1-8H3/t27-,28+,29-,30-/m1/s1

InChI Key

SCOGFOIMRCIZIS-GOGZTAQTSA-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)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp. CMB-MRF324		Not Available
Aspergillus sp. CMB-MRF324		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	1.43	ChemAxon
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	150.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	148.95 m³·mol⁻¹	ChemAxon
Polarizability	59.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

DOI: 10.1021/acs.orglett.1c03150

Showing NP-Card for Millmerranone B (NP0333221)

MOL for NP0333221 (Millmerranone B)

3D MOL for NP0333221 (Millmerranone B)

3D SDF for NP0333221 (Millmerranone B)

3D-SDF for NP0333221 (Millmerranone B)

PDB for NP0333221 (Millmerranone B)

3D PDB for NP0333221 (Millmerranone B)

SMILES for NP0333221 (Millmerranone B)

INCHI for NP0333221 (Millmerranone B)

Structure for NP0333221 (Millmerranone B)

3D Structure for NP0333221 (Millmerranone B)