NP-MRD: Showing NP-Card for 2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A (NP0332416)

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Record Information

Version

2.0

Created at

2024-01-23 04:10:33 UTC

Updated at

2024-09-03 04:19:06 UTC

NP-MRD ID

NP0332416

Natural Product DOI

https://doi.org/10.57994/1635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A

Description

2,3-Dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on 2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232404102D          

 36 41  0  0  1  0            999 V2000
    3.6307    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8976   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9456   -1.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8183   -0.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.1972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9098    0.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    1.6819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1636    2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1879    1.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7631    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1275    1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0986    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    1.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12  9  1  0  0  0  0
 12 13  1  1  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 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  2  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
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  2  0  0  0  0
 22 36  1  0  0  0  0
 16 36  1  0  0  0  0
M  END


  Mrv2104 01232404102D          

 36 41  0  0  1  0            999 V2000
    3.6307    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8976   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9456   -1.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8183   -0.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.1972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9098    0.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    1.6819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1636    2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1879    1.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7631    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1275    1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0986    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    1.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12  9  1  0  0  0  0
 12 13  1  1  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 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  2  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
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  2  0  0  0  0
 22 36  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC3=C(O[C@]1(C)CC[C@@]14O[C@@](O)(OC1(C)C)[C@H](O)C[C@]24C)C=C(OC3=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O8/c1-23(2)26-11-10-25(4)20(24(26,3)14-21(28)27(30,34-23)35-26)12-17-19(33-25)13-18(32-22(17)29)15-6-8-16(31-5)9-7-15/h6-9,13,20-21,28,30H,10-12,14H2,1-5H3/t20-,21-,24-,25-,26-,27+/m1/s1

> <INCHI_KEY>
ZDMIKRJBSOMDFQ-PTGATOOUSA-N

> <FORMULA>
C27H32O8

> <MOLECULAR_WEIGHT>
484.545

> <EXACT_MASS>
484.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.69836756466854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,13R,14R,16R,17S)-16,17-dihydroxy-8-(4-methoxyphenyl)-4,14,19,19-tetramethyl-5,9,18,20-tetraoxapentacyclo[15.2.1.0^{1,14}.0^{4,13}.0^{6,11}]icosa-6(11),7-dien-10-one

> <JCHEM_LOGP>
2.774200939666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.337210507691298

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.386272657001832

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9300957512010073

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
127.59299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,13R,14R,16R,17S)-16,17-dihydroxy-8-(4-methoxyphenyl)-4,14,19,19-tetramethyl-5,9,18,20-tetraoxapentacyclo[15.2.1.0^{1,14}.0^{4,13}.0^{6,11}]icosa-6(11),7-dien-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-24         0                                  
HETATM    1  C   UNK     0       6.777   0.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.591   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.409  -0.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.904  -0.970   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.632  -2.485   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.662   0.068   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.527  -0.973   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.736   1.392   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.715   2.697   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.380   3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.315   4.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.330   2.235   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.565   1.117   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.807   3.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.298   4.204   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.423   3.140   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.772   4.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   1.638   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       5.951   2.684   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       8.211   0.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.682   1.047   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.023   2.548   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.495   3.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.624   1.957   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.096   2.412   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.437   3.914   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.908   4.369   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.038   3.322   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.509   3.777   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.851   5.279   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.697   1.820   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.225   1.365   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.283   0.455   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.812  -0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.470  -1.502   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.894   3.595   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   13                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2    9   13   14                                             
CONECT   13   12    6                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   36                                             
CONECT   17   16                                                            
CONECT   18   16    2   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   25                                                       
CONECT   33   24   34                                                       
CONECT   34   33   21   35                                                  
CONECT   35   34                                                            
CONECT   36   22   16                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₈

Average Mass

484.5450 Da

Monoisotopic Mass

484.20972 Da

IUPAC Name

(1S,4R,13R,14R,16R,17S)-16,17-dihydroxy-8-(4-methoxyphenyl)-4,14,19,19-tetramethyl-5,9,18,20-tetraoxapentacyclo[15.2.1.0^{1,14}.0^{4,13}.0^{6,11}]icosa-6(11),7-dien-10-one

Traditional Name

(1S,4R,13R,14R,16R,17S)-16,17-dihydroxy-8-(4-methoxyphenyl)-4,14,19,19-tetramethyl-5,9,18,20-tetraoxapentacyclo[15.2.1.0^{1,14}.0^{4,13}.0^{6,11}]icosa-6(11),7-dien-10-one

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(O[C@]1(C)CC[C@@]14O[C@@](O)(OC1(C)C)[C@H](O)C[C@]24C)C=C(OC3=O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C27H32O8/c1-23(2)26-11-10-25(4)20(24(26,3)14-21(28)27(30,34-23)35-26)12-17-19(33-25)13-18(32-22(17)29)15-6-8-16(31-5)9-7-15/h6-9,13,20-21,28,30H,10-12,14H2,1-5H3/t20-,21-,24-,25-,26-,27+/m1/s1

InChI Key

ZDMIKRJBSOMDFQ-PTGATOOUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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

Diterpenoid
Diterpene lactone
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Pyranone
Oxepane
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enol ester
Meta-dioxolane
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	2.77	ChemAxon
pKa (Strongest Acidic)	10.39	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.59 m³·mol⁻¹	ChemAxon
Polarizability	51.7 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A (NP0332416)

MOL for NP0332416 (2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A)

3D MOL for NP0332416 (2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A)

3D SDF for NP0332416 (2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A)

3D-SDF for NP0332416 (2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A)

PDB for NP0332416 (2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A)

3D PDB for NP0332416 (2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A)

SMILES for NP0332416 (2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A)

INCHI for NP0332416 (2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A)

Structure for NP0332416 (2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A)

3D Structure for NP0332416 (2,3-dihydroxy-3,4a-epoxy -12a-dehydroxyisoterreulactone A)