NP-MRD: Showing NP-Card for 5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione (NP0243027)

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Record Information

Version

2.0

Created at

2022-09-07 03:29:23 UTC

Updated at

2022-09-07 03:29:23 UTC

NP-MRD ID

NP0243027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione

Description

5,7-Dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1H,3H,4H,5H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 5,7-Dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1H,3H,4H,5H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241511142D          

 43 45  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652   -6.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   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
  2  4  1  0  0  0  0
  4  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  0  0  0  0
  8 10  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
M  END


  Mrv1533004241511142D          

 43 45  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652   -6.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   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
  2  4  1  0  0  0  0
  4  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  0  0  0  0
  8 10  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CCCCC(C)C1CC(O)C(C)C(=O)NC(CC2=CC=C(OCC=C(C)C)C=C2)C(=O)N2CCCCC2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H52N2O7/c1-22(2)17-19-42-27-15-13-26(14-16-27)20-28-33(40)36-18-9-8-12-29(36)34(41)43-31(21-30(38)25(5)32(39)35-28)23(3)10-6-7-11-24(4)37/h13-17,23-25,28-31,37-38H,6-12,18-21H2,1-5H3,(H,35,39)

> <INCHI_KEY>
ZEPBFVDNQHEQEH-UHFFFAOYSA-N

> <FORMULA>
C34H52N2O7

> <MOLECULAR_WEIGHT>
600.797

> <EXACT_MASS>
600.377452022

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.45720219072132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-tetradecahydropyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,7,10-trione

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.399839929666665

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.837963505600186

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.322275291012115

> <JCHEM_PKA_STRONGEST_BASIC>
-1.355178030556293

> <JCHEM_POLAR_SURFACE_AREA>
125.40000000000002

> <JCHEM_REFRACTIVITY>
166.2067

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-decahydro-3H-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,7,10-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      17.338 -11.550   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339 -10.780   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      14.670 -14.630   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.868 -12.481   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   24   32                                                       
CONECT   32   31   21                                                       
CONECT   33   19   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   10                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂N₂O₇

Average Mass

600.7970 Da

Monoisotopic Mass

600.37745 Da

IUPAC Name

5-hydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-tetradecahydropyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,7,10-trione

Traditional Name

5-hydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-decahydro-3H-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,7,10-trione

CAS Registry Number

Not Available

SMILES

CC(O)CCCCC(C)C1CC(O)C(C)C(=O)NC(CC2=CC=C(OCC=C(C)C)C=C2)C(=O)N2CCCCC2C(=O)O1

InChI Identifier

InChI=1S/C34H52N2O7/c1-22(2)17-19-42-27-15-13-26(14-16-27)20-28-33(40)36-18-9-8-12-29(36)34(41)43-31(21-30(38)25(5)32(39)35-28)23(3)10-6-7-11-24(4)37/h13-17,23-25,28-31,37-38H,6-12,18-21H2,1-5H3,(H,35,39)

InChI Key

ZEPBFVDNQHEQEH-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 diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Delta valerolactone
Dihydropyranone
Delta_valerolactone
Dicarboxylic acid or derivatives
Pyran
Oxane
Gamma butyrolactone
Heteroaromatic compound
Tetrahydrofuran
Furan
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	3.89	ALOGPS
logP	4.4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.4 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.21 m³·mol⁻¹	ChemAxon
Polarizability	67.46 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

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

LOTUS database [Link]

Showing NP-Card for 5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione (NP0243027)

MOL for NP0243027 (5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

3D MOL for NP0243027 (5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

3D SDF for NP0243027 (5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

3D-SDF for NP0243027 (5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

PDB for NP0243027 (5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

3D PDB for NP0243027 (5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

SMILES for NP0243027 (5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

INCHI for NP0243027 (5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

Structure for NP0243027 (5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

3D Structure for NP0243027 (5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)