NP-MRD: Showing NP-Card for Naamine C (NP0070156)

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Record Information

Version

2.0

Created at

2022-04-28 15:25:36 UTC

Updated at

2022-04-28 15:25:36 UTC

NP-MRD ID

NP0070156

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Naamine C

Description

Naamine C belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Naamine C is found in Leucetta chagosensis. Naamine C was first documented in 2018 (PMID: 29194948). Based on a literature review very few articles have been published on Naamine C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217252D          

 28 30  0  0  0  0            999 V2000
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -6.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575   -6.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    6.1717    2.8730    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    1.6981   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    1.1168   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -0.0412   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -0.5933   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -0.0449   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -0.6730   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.7976   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -3.1158   -1.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -3.8966   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -5.3130   -0.3357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -3.1165    0.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -3.5404    1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -1.8367    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -0.6534    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    0.0240    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -0.5091   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.1205   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    1.2983   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    1.9771   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5835    1.5146   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449    1.8435    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    3.0202    1.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    2.9088    2.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    1.1774    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    1.7321    2.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    1.1012   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    1.6622   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816    3.1608    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526    3.6897   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    2.6881    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8962   -0.4728   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -1.4943   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.1358   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -1.0110   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -5.8885    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -5.8517   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.9107    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -3.3371    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -4.5881    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.0580    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.9688    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -1.4216   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634   -0.3042   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517    0.4263   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774    1.9577   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6393    1.8925   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    1.9956    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    3.7632    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    2.8380    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    2.5843    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677    1.5571   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.5657    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  1  0
 10  9  2  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
  9  8  1  0
 25 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 11 36  1  0
 11 37  1  0
 27 52  1  0
 28 53  1  0
M  END


  Mrv1652304282217252D          

 28 30  0  0  0  0            999 V2000
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -6.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575   -6.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC2=C(CC3=CC=C(OC)C(OC)=C3O)N(C)C(N)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O4/c1-24-17(12-14-7-10-18(27-3)20(28-4)19(14)25)16(23-21(24)22)11-13-5-8-15(26-2)9-6-13/h5-10,25H,11-12H2,1-4H3,(H2,22,23)

> <INCHI_KEY>
OTMBMZXGDGYWOV-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O4

> <MOLECULAR_WEIGHT>
383.448

> <EXACT_MASS>
383.184506297

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.61862351742265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({2-amino-4-[(4-methoxyphenyl)methyl]-1-methyl-1H-imidazol-5-yl}methyl)-2,3-dimethoxyphenol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.719780865173385

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.018113983625419

> <JCHEM_PKA_STRONGEST_BASIC>
8.793645049814101

> <JCHEM_POLAR_SURFACE_AREA>
91.76

> <JCHEM_REFRACTIVITY>
108.53579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-amino-5-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl}methyl)-2,3-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

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      -1.134  -2.425   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.380  -3.330   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.904  -4.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.364  -4.795   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.111  -3.330   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.541  -6.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.072  -5.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.699  -4.473   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.230  -4.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.135  -5.558   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.509  -6.965   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.977  -7.126   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.667  -5.397   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.572  -6.643   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.810  -6.041   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.183  -7.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.652  -7.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.025  -9.015   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.931 -10.261   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.462 -10.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.088  -8.693   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.620  -8.532   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.367 -11.346   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.899 -11.185   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.304 -11.668   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.227 -11.829   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.845  -2.854   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.134  -0.885   0.000  0.00  0.00           N+0
CONECT    1    2    5   28                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13                                                            
CONECT   15    3   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26                                                       
CONECT   26   25                                                            
CONECT   27    2                                                            
CONECT   28    1                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₅N₃O₄

Average Mass

383.4480 Da

Monoisotopic Mass

383.18451 Da

IUPAC Name

6-({2-amino-4-[(4-methoxyphenyl)methyl]-1-methyl-1H-imidazol-5-yl}methyl)-2,3-dimethoxyphenol

Traditional Name

6-({2-amino-5-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl}methyl)-2,3-dimethoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2=C(CC3=CC=C(OC)C(OC)=C3O)N(C)C(N)=N2)C=C1

InChI Identifier

InChI=1S/C21H25N3O4/c1-24-17(12-14-7-10-18(27-3)20(28-4)19(14)25)16(23-21(24)22)11-13-5-8-15(26-2)9-6-13/h5-10,25H,11-12H2,1-4H3,(H2,22,23)

InChI Key

OTMBMZXGDGYWOV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leucetta chagosensis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
1,2,4,5-tetrasubstituted imidazole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Aminoimidazole
Monocyclic benzene moiety
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Organoheterocyclic compound
Ether
Azacycle
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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
logP	3.21	ALOGPS
logP	2.72	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.02	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.54 m³·mol⁻¹	ChemAxon
Polarizability	41.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00028640

Chemspider ID

8914069

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10738736

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

An B, Yin F, de Voogd NJ, Chen X, Cheng W, Lin W: Chagosendines A - C, New Metal Complexes of Imidazole Alkaloids from the Calcareous Sponge Leucetta chagosensis. Chem Biodivers. 2018 Feb;15(2). doi: 10.1002/cbdv.201700481. Epub 2018 Jan 30. [PubMed:29194948 ]

Showing NP-Card for Naamine C (NP0070156)

MOL for NP0070156 (Naamine C)

3D MOL for NP0070156 (Naamine C)

3D SDF for NP0070156 (Naamine C)

3D-SDF for NP0070156 (Naamine C)

PDB for NP0070156 (Naamine C)

3D PDB for NP0070156 (Naamine C)

SMILES for NP0070156 (Naamine C)

INCHI for NP0070156 (Naamine C)

Structure for NP0070156 (Naamine C)

3D Structure for NP0070156 (Naamine C)