Np mrd loader

Showing NP-Card for Cercosporin (NP0051593)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-27 22:54:06 UTC
Updated at2022-04-27 22:54:06 UTC
NP-MRD IDNP0051593
Secondary Accession NumbersNone
Natural Product Identification
Common NameCercosporin
Description9,17-Dihydroxy-5,21-bis[(2S)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]Tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds. Cercosporin is found in Cercospora kikuchii. Based on a literature review very few articles have been published on 9,17-dihydroxy-5,21-bis[(2S)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]Tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0051593 (Cercosporin)


  Mrv1652304282200542D          

 39 44  0  0  1  0            999 V2000
    4.3181    2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    2.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    1.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -2.4518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9979   -2.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -2.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    1.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666    2.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -1.6361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4374   -1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4428   -0.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599    0.0047    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  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
 25 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
Download

3D MOL for NP0051593 (Cercosporin)

Download
3D SDF for NP0051593 (Cercosporin)

  Mrv1652304282200542D          

 39 44  0  0  1  0            999 V2000
    4.3181    2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    2.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    1.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -2.4518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9979   -2.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -2.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    1.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666    2.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -1.6361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4374   -1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4428   -0.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599    0.0047    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  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
 25 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C[C@H](C)O)C2=C3C(C[C@H](C)O)=C(OC)C(=O)C4=C3C3=C(OCOC5=C3C2=C(C(O)=C5)C1=O)C=C4O

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3/t10-,11-/m0/s1

> <INCHI_KEY>
DGAZLNHJYDOWLG-QWRGUYRKSA-N

> <FORMULA>
C29H26O10

> <MOLECULAR_WEIGHT>
534.517

> <EXACT_MASS>
534.152597037

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.39884083462273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,17-dihydroxy-5,21-bis[(2S)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{4,22}.0^{18,23}]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.3356949463333336

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.026442731578827

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424403101051706

> <JCHEM_PKA_STRONGEST_BASIC>
3.1870208859998717

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
142.1073

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,17-dihydroxy-5,21-bis[(2S)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{4,22}.0^{18,23}]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0051593 (Cercosporin)
Download
PDB for NP0051593 (Cercosporin)
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       8.060   4.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.951   3.883   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.712   2.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.040   1.583   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.379   2.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.389   3.884   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.728   4.646   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.708   1.566   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.046   2.327   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.698   0.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.359  -0.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.031   0.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.692  -0.718   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.363   0.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.373   1.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.943   2.172   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.706   1.618   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.696   0.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.025  -0.701   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.015  -2.241   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.676  -3.002   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.343  -3.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.682  -2.258   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.011  -3.037   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.001  -4.577   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.329  -5.355   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.662  -5.338   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.333  -4.559   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.995  -5.321   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.357  -0.684   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.499   3.647   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.375   4.914   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.911   5.019   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.349  -2.275   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.678  -3.054   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.017  -2.293   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.668  -4.594   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.027  -0.753   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.365   0.009   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   38                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14    3   16                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   13   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29                                                       
CONECT   29   28                                                            
CONECT   30   18                                                            
CONECT   31   16   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    2                                                       
CONECT   34   11   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   10   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

Download
3D PDB for NP0051593 (Cercosporin)
Download
SMILES for NP0051593 (Cercosporin)
COC1=C(C[C@H](C)O)C2=C3C(C[C@H](C)O)=C(OC)C(=O)C4=C3C3=C(OCOC5=C3C2=C(C(O)=C5)C1=O)C=C4O
Download
INCHI for NP0051593 (Cercosporin)
InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3/t10-,11-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC29H26O10
Average Mass534.5170 Da
Monoisotopic Mass534.15260 Da
IUPAC Name9,17-dihydroxy-5,21-bis[(2S)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{4,22}.0^{18,23}]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione
Traditional Name9,17-dihydroxy-5,21-bis[(2S)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{4,22}.0^{18,23}]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione
CAS Registry NumberNot Available
SMILES
COC1=C(C[C@H](C)O)C2=C3C(C[C@H](C)O)=C(OC)C(=O)C4=C3C3=C(OCOC5=C3C2=C(C(O)=C5)C1=O)C=C4O
InChI Identifier
InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3/t10-,11-/m0/s1
InChI KeyDGAZLNHJYDOWLG-QWRGUYRKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cercospora kikuchii-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by  two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPerylenequinones  
Sub ClassNot Available
Direct ParentPerylenequinones  
Alternative Parents
Substituents
  • Perylenequinone
    • 

  • Phenanthrol
    • 

  • Anthracene
    • 

  • Phenanthrene
    • 

  • 2-naphthol
    • 

  • 1-naphthol
    • 

  • Anisole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • 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
logP2.55ALOGPS
logP3.34ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.42ChemAxon
pKa (Strongest Basic)3.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area151.98 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity142.11 m³·mol⁻¹ChemAxon
Polarizability53.4 ųChemAxon
Number of Rings6ChemAxon
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 IDC00002801  
Chemspider ID29413728  
KEGG Compound IDC10309  
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