NP-MRD: Showing NP-Card for 12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one (NP0235260)

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Record Information

Version

2.0

Created at

2022-09-06 17:47:17 UTC

Updated at

2022-09-06 17:47:17 UTC

NP-MRD ID

NP0235260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one

Description

12-[4-(Dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadeca-1(10),2(7),3,5,11,13,15,17-octaen-8-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 12-[4-(Dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadeca-1(10),2(7),3,5,11,13,15,17-octaen-8-one is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161505352D          

 37 41  0  0  0  0            999 V2000
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -3.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -4.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -5.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -5.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -5.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -5.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -6.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 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  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 23 36  1  0  0  0  0
 12 36  2  0  0  0  0
 18 36  1  0  0  0  0
 13 37  1  0  0  0  0
  3 37  1  0  0  0  0
  8 37  2  0  0  0  0
M  END


  Mrv1533004161505352D          

 37 41  0  0  0  0            999 V2000
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -3.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -4.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -5.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -5.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -5.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -5.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -6.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 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  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 23 36  1  0  0  0  0
 12 36  2  0  0  0  0
 18 36  1  0  0  0  0
 13 37  1  0  0  0  0
  3 37  1  0  0  0  0
  8 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0235260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=CC2=C1C1=CC(OC)=C3C(O)=CC=C(C4OC(C)C(O)C(C4O)N(C)C)C3=C1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO8/c1-12-9-16-20(18(10-12)34-5)15-11-19(35-6)22-17(30)8-7-14(21(22)26(15)37-28(16)33)27-25(32)23(29(3)4)24(31)13(2)36-27/h7-11,13,23-25,27,30-32H,1-6H3

> <INCHI_KEY>
XMWCTNFIDFLZBU-UHFFFAOYSA-N

> <FORMULA>
C28H31NO8

> <MOLECULAR_WEIGHT>
509.555

> <EXACT_MASS>
509.204966962

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.35631478919157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(18),2(7),3,5,10,12,14,16-octaen-8-one

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.0731083121820495

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.168692904246807

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.287766279352043

> <JCHEM_PKA_STRONGEST_BASIC>
8.901888432762922

> <JCHEM_POLAR_SURFACE_AREA>
117.92000000000002

> <JCHEM_REFRACTIVITY>
136.63920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(18),2(7),3,5,10,12,14,16-octaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       9.189  -0.649   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.677  -0.940   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -4.432   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.677  -5.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.685  -6.178   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.181  -7.633   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.197  -5.887   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.213  -0.067   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.205   1.098   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.734  -0.940   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.717  -6.760   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.205  -7.051   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.701  -8.507   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.189  -8.798   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.709  -9.671   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.205 -11.126   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.221  -9.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.726  -7.924   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.238  -7.633   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      14.230 -10.544   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      15.742 -10.253   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.726 -11.999   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   36                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   24   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   23   12   18                                                  
CONECT   37   13    3    8                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₁NO₈

Average Mass

509.5550 Da

Monoisotopic Mass

509.20497 Da

IUPAC Name

12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(18),2(7),3,5,10,12,14,16-octaen-8-one

Traditional Name

12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(18),2(7),3,5,10,12,14,16-octaen-8-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=CC2=C1C1=CC(OC)=C3C(O)=CC=C(C4OC(C)C(O)C(C4O)N(C)C)C3=C1OC2=O

InChI Identifier

InChI=1S/C28H31NO8/c1-12-9-16-20(18(10-12)34-5)15-11-19(35-6)22-17(30)8-7-14(21(22)26(15)37-28(16)33)27-25(32)23(29(3)4)24(31)13(2)36-27/h7-11,13,23-25,27,30-32H,1-6H3

InChI Key

XMWCTNFIDFLZBU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Coumarin
Isocoumarin
1-naphthol
Benzopyran
Naphthalene
2-benzopyran
1-benzopyran
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Pyranone
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
1,2-aminoalcohol
Lactone
Dialkyl ether
Ether
Oxacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.67	ALOGPS
logP	2.07	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.64 m³·mol⁻¹	ChemAxon
Polarizability	54.36 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

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

9870944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one (NP0235260)

MOL for NP0235260 (12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one)

3D MOL for NP0235260 (12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one)

3D SDF for NP0235260 (12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one)

3D-SDF for NP0235260 (12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one)

PDB for NP0235260 (12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one)

3D PDB for NP0235260 (12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one)

SMILES for NP0235260 (12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one)

INCHI for NP0235260 (12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one)

Structure for NP0235260 (12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one)

3D Structure for NP0235260 (12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-15-hydroxy-3,17-dimethoxy-5-methyl-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,5,11(16),12,14,17-octaen-8-one)