Np mrd loader

Showing NP-Card for 25-Cinnamoylvulgaroside (NP0335755)

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Record Information
Version2.0
Created at2024-09-11 03:04:49 UTC
Updated at2024-09-11 03:04:49 UTC
NP-MRD IDNP0335755
Secondary Accession NumbersNone
Natural Product Identification
Common Name25-Cinnamoylvulgaroside
Description25-Cinnamoylvulgaroside belongs to the class of organic compounds known as cheilanthane sesterterpenoids. These are sesterterpnoids with a structure based on the cheilanthane backbone. Cheilanthane is a tricyclic compound consisting of a tetradecahydrophenanthrene ring system that carries two methyl groups at the 1-position, one methyl group at the 4a-,7-, and 8a-positions, as well as a 3-methylpentyl group at the 8-position. Based on a literature review very few articles have been published on 25-Cinnamoylvulgaroside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335755 (25-Cinnamoylvulgaroside)


  Mrv2104 05262305372D          

 41 45  0  0  0  0            999 V2000
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -2.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 12 11  2  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 22  9  2  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 23  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 15  1  0  0  0  0
 31 25  1  0  0  0  0
 32  3  1  0  0  0  0
 32 16  1  0  0  0  0
 32 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33  4  1  0  0  0  0
 33 17  1  0  0  0  0
 33 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 18  1  0  0  0  0
 34 21  1  0  0  0  0
 34 27  1  0  0  0  0
 35 21  1  0  0  0  0
 36 24  1  0  0  0  0
 37 28  2  0  0  0  0
 38 29  2  0  0  0  0
 39 34  1  0  0  0  0
 40 28  1  0  0  0  0
 40 30  1  0  0  0  0
 41 29  1  0  0  0  0
 41 30  1  0  0  0  0
M  END
Download

3D MOL for NP0335755 (25-Cinnamoylvulgaroside)

Download
3D SDF for NP0335755 (25-Cinnamoylvulgaroside)

  Mrv2104 05262305372D          

 41 45  0  0  0  0            999 V2000
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -2.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 12 11  2  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 22  9  2  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 23  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 15  1  0  0  0  0
 31 25  1  0  0  0  0
 32  3  1  0  0  0  0
 32 16  1  0  0  0  0
 32 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33  4  1  0  0  0  0
 33 17  1  0  0  0  0
 33 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 18  1  0  0  0  0
 34 21  1  0  0  0  0
 34 27  1  0  0  0  0
 35 21  1  0  0  0  0
 36 24  1  0  0  0  0
 37 28  2  0  0  0  0
 38 29  2  0  0  0  0
 39 34  1  0  0  0  0
 40 28  1  0  0  0  0
 40 30  1  0  0  0  0
 41 29  1  0  0  0  0
 41 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCCC2(C)C1CCC1(C)C(CC(O)C3=CC(=O)OC3OC(=O)\C=C\C3=CC=CC=C3)C(O)(CO)CCC21

> <INCHI_IDENTIFIER>
InChI=1/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/b12-11+

> <INCHI_KEY>
SXPHINZZVYORPV-VAWYXSNFNA-N

> <FORMULA>
C34H46O7

> <MOLECULAR_WEIGHT>
566.735

> <EXACT_MASS>
566.324353821

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.98000174666424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl]ethyl}-5-oxo-2,5-dihydrofuran-2-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
5.820499354333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.657922257044591

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.592926263607333

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0640990869779285

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
156.7372

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]ethyl}-5-oxo-2H-furan-2-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335755 (25-Cinnamoylvulgaroside)
Download
PDB for NP0335755 (25-Cinnamoylvulgaroside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.171  -1.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.456  -2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.231   3.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.706   2.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.724   3.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.676   0.866   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.694   2.650   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.139   0.041   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.615  -1.423   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.890  -4.638   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.386   1.760   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.170   1.186   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.585  -2.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.034  -5.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.048  -3.392   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.833   1.233   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.516  -0.564   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.061  -4.032   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.873  -7.200   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.386  -0.220   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.078  -2.248   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.368  -4.898   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8   15   16                                                       
CONECT    9    6   22                                                       
CONECT   10    7   22                                                       
CONECT   11   12   22                                                       
CONECT   12   11   28                                                       
CONECT   13   17   25                                                       
CONECT   14   18   26                                                       
CONECT   15    8   31                                                       
CONECT   16    8   32                                                       
CONECT   17   13   33                                                       
CONECT   18   14   34                                                       
CONECT   19   23   29                                                       
CONECT   20   24   27                                                       
CONECT   21   34   35                                                       
CONECT   22    9   10   11                                                  
CONECT   23   19   24   30                                                  
CONECT   24   20   23   36                                                  
CONECT   25   13   31   32                                                  
CONECT   26   14   32   33                                                  
CONECT   27   20   33   34                                                  
CONECT   28   12   37   40                                                  
CONECT   29   19   38   41                                                  
CONECT   30   23   40   41                                                  
CONECT   31    1    2   15   25                                             
CONECT   32    3   16   25   26                                             
CONECT   33    4   17   26   27                                             
CONECT   34   18   21   27   39                                             
CONECT   35   21                                                            
CONECT   36   24                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   34                                                            
CONECT   40   28   30                                                       
CONECT   41   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

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3D PDB for NP0335755 (25-Cinnamoylvulgaroside)
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SMILES for NP0335755 (25-Cinnamoylvulgaroside)
CC1(C)CCCC2(C)C1CCC1(C)C(CC(O)C3=CC(=O)OC3OC(=O)\C=C\C3=CC=CC=C3)C(O)(CO)CCC21
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INCHI for NP0335755 (25-Cinnamoylvulgaroside)
InChI=1/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/b12-11+
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SynonymsNot Available
Chemical FormulaC34H46O7
Average Mass566.7350 Da
Monoisotopic Mass566.32435 Da
IUPAC Name3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl]ethyl}-5-oxo-2,5-dihydrofuran-2-yl (2E)-3-phenylprop-2-enoate
Traditional Name3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]ethyl}-5-oxo-2H-furan-2-yl (2E)-3-phenylprop-2-enoate
CAS Registry NumberNot Available
SMILES
CC1(C)CCCC2(C)C1CCC1(C)C(CC(O)C3=CC(=O)OC3OC(=O)\C=C\C3=CC=CC=C3)C(O)(CO)CCC21
InChI Identifier
InChI=1/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/b12-11+
InChI KeySXPHINZZVYORPV-VAWYXSNFNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cheilanthane sesterterpenoids. These are sesterterpnoids with a structure based on the cheilanthane backbone. Cheilanthane is a tricyclic compound consisting of a tetradecahydrophenanthrene ring system that carries two methyl groups at the 1-position, one methyl group at the 4a-,7-, and 8a-positions, as well as a 3-methylpentyl group at the 8-position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesterterpenoids  
Direct ParentCheilanthane sesterterpenoids  
Alternative Parents
Substituents
  • Cheilanthane sesterterpenoid
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  • 18-hydroxysteroid
    • 

  • 13-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 16-hydroxysteroid
    • 

  • 17-hydroxysteroid
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  • Steroid
    • 

  • Hydrophenanthrene
    • 

  • Phenanthrene
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  • Cinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Styrene
    • 

  • Acylal
    • 

  • Fatty acid ester
    • 

  • Benzenoid
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • 2-furanone
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Dihydrofuran
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.82ChemAxon
pKa (Strongest Acidic)4.59ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity156.74 m³·mol⁻¹ChemAxon
Polarizability62.98 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available