Np mrd loader

Showing NP-Card for orbiculin h (NP0219686)

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Record Information
Version2.0
Created at2022-09-05 20:45:48 UTC
Updated at2022-09-05 20:45:48 UTC
NP-MRD IDNP0219686
Secondary Accession NumbersNone
Natural Product Identification
Common Nameorbiculin h
DescriptionOrbiculin H belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). orbiculin h is found in Celastrus orbiculatus. Based on a literature review very few articles have been published on orbiculin H.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0219686 (orbiculin h)


  Mrv1652309052222452D          

 40 44  0  0  1  0            999 V2000
    6.0248   -1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -0.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -1.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0331   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.5561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8324    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6531    0.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4269   -1.5948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7752   -1.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -1.6626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5895   -2.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -3.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -4.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -4.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -5.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -4.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.9114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4416   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.5133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0188   -1.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -2.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -3.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -3.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179   -2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  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
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 21 30  1  0  0  0  0
  5 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  6  0  0  0
 15 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  2  0  0  0  0
M  END
Download

3D MOL for NP0219686 (orbiculin h)

Download
3D SDF for NP0219686 (orbiculin h)

  Mrv1652309052222452D          

 40 44  0  0  1  0            999 V2000
    6.0248   -1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -0.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -1.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0331   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.5561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8324    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6531    0.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4269   -1.5948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7752   -1.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -1.6626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5895   -2.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -3.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -4.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -4.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -5.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -4.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.9114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4416   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.5133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0188   -1.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -2.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -3.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -3.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179   -2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  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
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 21 30  1  0  0  0  0
  5 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  6  0  0  0
 15 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0219686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)C3=COC=C3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)C4=COC=C4)[C@]12OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O11/c1-15-7-8-20(36-16(2)30)28(6)24(39-26(33)19-10-12-35-14-19)22(37-17(3)31)21-23(29(15,28)40-27(21,4)5)38-25(32)18-9-11-34-13-18/h9-15,20-24H,7-8H2,1-6H3/t15-,20+,21-,22-,23-,24+,28+,29-/m1/s1

> <INCHI_KEY>
CVKSZMJJSHWLSE-QFRBWOKISA-N

> <FORMULA>
C29H34O11

> <MOLECULAR_WEIGHT>
558.58

> <EXACT_MASS>
558.210111915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.54422665979456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6S,7R,8R,9R,12R)-5,8-bis(acetyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <JCHEM_LOGP>
3.804279355

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.764896005880823

> <JCHEM_POLAR_SURFACE_AREA>
140.70999999999998

> <JCHEM_REFRACTIVITY>
134.79319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6S,7R,8R,9R,12R)-5,8-bis(acetyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0219686 (orbiculin h)
Download
PDB for NP0219686 (orbiculin h)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.246  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.114  -2.072   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.189  -0.905   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.418  -2.146   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.690  -1.749   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.528  -0.443   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.832   0.943   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.292   1.038   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.287   2.655   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.358  -0.230   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.086   0.855   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.668   0.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.042   0.225   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.981   1.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.976  -1.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.664  -2.977   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.447  -3.613   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.013  -4.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.638  -5.237   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.147  -2.992   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.264  -3.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.834  -4.796   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.892  -6.425   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.877  -7.741   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.802  -7.572   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.330  -9.038   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.578  -9.940   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.821  -9.032   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.342  -7.569   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.118  -1.701   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.424  -2.877   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.242  -0.958   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.768  -2.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.279  -3.972   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.881  -5.389   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.701  -4.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.093  -5.800   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.440  -5.659   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.780  -4.157   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.543  -3.370   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   30   32                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   32                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   21    5   10   31                                             
CONECT   31   30                                                            
CONECT   32   15   10   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

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3D PDB for NP0219686 (orbiculin h)
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SMILES for NP0219686 (orbiculin h)
C[C@@H]1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)C3=COC=C3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)C4=COC=C4)[C@]12OC3(C)C
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INCHI for NP0219686 (orbiculin h)
InChI=1S/C29H34O11/c1-15-7-8-20(36-16(2)30)28(6)24(39-26(33)19-10-12-35-14-19)22(37-17(3)31)21-23(29(15,28)40-27(21,4)5)38-25(32)18-9-11-34-13-18/h9-15,20-24H,7-8H2,1-6H3/t15-,20+,21-,22-,23-,24+,28+,29-/m1/s1
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Synonyms
ValueSource
(1S,2R,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-7,12-diyl di(3-furoate)ChEBI
1beta,8beta-Diacetoxy-6alpha,9alpha-di(furoyloxy)-dihydro-beta-agarofuranChEBI
(1S,2R,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-7,12-diyl di(3-furoic acid)Generator
1b,8b-Diacetoxy-6a,9a-di(furoyloxy)-dihydro-b-agarofuranGenerator
1Β,8β-diacetoxy-6α,9α-di(furoyloxy)-dihydro-β-agarofuranGenerator
Chemical FormulaC29H34O11
Average Mass558.5800 Da
Monoisotopic Mass558.21011 Da
IUPAC Name(1S,2R,5S,6S,7R,8R,9R,12R)-5,8-bis(acetyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate
Traditional Name(1S,2R,5S,6S,7R,8R,9R,12R)-5,8-bis(acetyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)C3=COC=C3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)C4=COC=C4)[C@]12OC3(C)C
InChI Identifier
InChI=1S/C29H34O11/c1-15-7-8-20(36-16(2)30)28(6)24(39-26(33)19-10-12-35-14-19)22(37-17(3)31)21-23(29(15,28)40-27(21,4)5)38-25(32)18-9-11-34-13-18/h9-15,20-24H,7-8H2,1-6H3/t15-,20+,21-,22-,23-,24+,28+,29-/m1/s1
InChI KeyCVKSZMJJSHWLSE-QFRBWOKISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Celastrus orbiculatusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentAgarofurans  
Alternative Parents
Substituents
  • Agarofuran
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Furoic acid ester
    • 

  • Furoic acid or derivatives
    • 

  • Furan-3-carboxylic acid ester
    • 

  • Furan-3-carboxylic acid or derivatives
    • 

  • Oxepane
    • 

  • Furan
    • 

  • Heteroaromatic compound
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP3.8ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area140.71 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity134.79 m³·mol⁻¹ChemAxon
Polarizability56.54 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
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 ID28533043  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70678833  
PDB IDNot Available
ChEBI ID66829  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]