Np mrd loader

Showing NP-Card for Peyronellone A (NP0018049)

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Record Information
Version2.0
Created at2021-01-06 02:39:37 UTC
Updated at2024-09-12 20:13:26 UTC
NP-MRD IDNP0018049
Secondary Accession NumbersNone
Natural Product Identification
Common NamePeyronellone A
Provided ByNPAtlasNPAtlas Logo
DescriptionPeyronellone A belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Peyronellone A is found in Didymella glomerata. Based on a literature review very few articles have been published on Peyronellone A.
Structure
Data?1624506567
MOLSDFPDBSMILESInChI

MOL for NP0018049 (Peyronellone A)

NP0018049
  Mrv2104 05272322453D          

 46 49  0  0  0  0            999 V2000
   -3.6431    0.6832    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    0.9025    0.3252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2389    0.8942   -0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3951    2.0732    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.4723   -0.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4244   -1.4909   -0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -2.5477   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -3.5716   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -2.2203   -1.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6096   -2.8434   -2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -2.6359    0.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1341   -1.3900    1.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1371   -0.7428    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -0.4204    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -0.0758   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    0.7380   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    1.2033   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    2.0146   -1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    0.8694    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    1.4142    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    0.0739    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -0.2130    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.6735   -1.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5183   -0.2437   -2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.3409    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    1.3758    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    0.8459    2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    0.1511   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    1.8694    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    1.0847   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    2.2536   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    2.9967    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    1.9103    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -2.6415   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -3.4037    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -3.0679    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -1.6516    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    1.0162   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    2.1654   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    2.3861    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.7371    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    1.5332    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -0.1600    3.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.6605   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -0.5707   -3.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.8461   -2.7811 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 13  5  1  0  0  0  0
 21 14  1  0  0  0  0
 23  5  1  0  0  0  0
 23  9  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  6  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  1  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
Download

3D MOL for NP0018049 (Peyronellone A)

Download
3D SDF for NP0018049 (Peyronellone A)
NP0018049
  Mrv2104 05272322453D          

 46 49  0  0  0  0            999 V2000
   -3.6431    0.6832    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    0.9025    0.3252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2389    0.8942   -0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3951    2.0732    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.4723   -0.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4244   -1.4909   -0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -2.5477   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -3.5716   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -2.2203   -1.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6096   -2.8434   -2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -2.6359    0.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1341   -1.3900    1.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1371   -0.7428    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -0.4204    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -0.0758   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    0.7380   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    1.2033   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    2.0146   -1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    0.8694    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    1.4142    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    0.0739    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -0.2130    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.6735   -1.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5183   -0.2437   -2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.3409    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    1.3758    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    0.8459    2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    0.1511   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    1.8694    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    1.0847   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    2.2536   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    2.9967    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    1.9103    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -2.6415   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -3.4037    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -3.0679    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -1.6516    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    1.0162   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    2.1654   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    2.3861    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.7371    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    1.5332    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -0.1600    3.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.6605   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -0.5707   -3.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.8461   -2.7811 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 13  5  1  0  0  0  0
 21 14  1  0  0  0  0
 23  5  1  0  0  0  0
 23  9  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  6  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  1  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(O[H])=C1C([H])([H])[H])[C@@]1([H])O[C@@]3(OC(=O)[C@](O[H])(C1([H])[H])[C@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C18H22O6/c1-5-8(2)18-16(4)10-6-11(19)9(3)14(20)13(10)12(23-18)7-17(16,22)15(21)24-18/h6,8,12,19-20,22H,5,7H2,1-4H3/t8-,12+,16+,17-,18-/s2

> <INCHI_KEY>
RHIUTYRDTYSZNQ-XBQOJVLQNA-N

> <FORMULA>
C18H22O6

> <MOLECULAR_WEIGHT>
334.368

> <EXACT_MASS>
334.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87673845745951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,9S,11R)-11-[(2R)-butan-2-yl]-1,5,7-trihydroxy-2,6-dimethyl-10,12-dioxatetracyclo[7.4.1.0^{2,11}.0^{3,8}]tetradeca-3(8),4,6-trien-13-one

> <JCHEM_LOGP>
3.0805789783333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.660106493007412

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.275154339203167

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2677205871755675

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
84.98900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,9S,11R)-11-[(2R)-butan-2-yl]-1,5,7-trihydroxy-2,6-dimethyl-10,12-dioxatetracyclo[7.4.1.0^{2,11}.0^{3,8}]tetradeca-3(8),4,6-trien-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0018049 (Peyronellone A)
Download
PDB for NP0018049 (Peyronellone A)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0018049                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.643   0.683   1.831  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.629   0.903   0.325  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.239   0.894  -0.367  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.395   2.073   0.129  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.500  -0.472  -0.286  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.424  -1.491  -0.708  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.710  -2.548  -1.193  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.214  -3.572  -1.622  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.218  -2.220  -1.086  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.610  -2.843  -2.051  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.203  -2.636   0.346  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.134  -1.390   1.237  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.137  -0.743   1.091  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.174  -0.420   0.733  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.995  -0.076  -0.621  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.931   0.738  -1.256  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.032   1.203  -0.531  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.949   2.015  -1.141  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.224   0.869   0.819  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.398   1.414   1.585  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.260   0.074   1.450  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.412  -0.213   2.776  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.270  -0.674  -1.236  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.518  -0.244  -2.692  0.00  0.00           C+0
HETATM   25  H   UNK     0      -3.363  -0.341   2.091  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.976   1.376   2.351  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.655   0.846   2.217  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.276   0.151  -0.143  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.107   1.869   0.121  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.470   1.085  -1.423  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.544   2.254  -0.532  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.985   2.997   0.139  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.013   1.910   1.142  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.538  -2.642  -1.839  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.475  -3.404   0.740  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.212  -3.068   0.357  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.277  -1.652   2.289  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.813   1.016  -2.298  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.686   2.165  -2.063  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.141   2.386   2.018  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.700   0.737   2.390  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.275   1.533   0.940  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.538  -0.160   3.200  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.447  -0.661  -3.096  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.295  -0.571  -3.350  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.587   0.846  -2.781  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   28   29                                             
CONECT    3    2    4    5   30                                             
CONECT    4    3   31   32   33                                             
CONECT    5    3    6   13   23                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   23                                             
CONECT   10    9   34                                                       
CONECT   11    9   12   35   36                                             
CONECT   12   11   13   14   37                                             
CONECT   13   12    5                                                       
CONECT   14   12   15   21                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   39                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19   40   41   42                                             
CONECT   21   19   22   14                                                  
CONECT   22   21   43                                                       
CONECT   23   15   24    5    9                                             
CONECT   24   23   44   45   46                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   16                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

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3D PDB for NP0018049 (Peyronellone A)
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SMILES for NP0018049 (Peyronellone A)
[H]OC1=C([H])C2=C(C(O[H])=C1C([H])([H])[H])[C@@]1([H])O[C@@]3(OC(=O)[C@](O[H])(C1([H])[H])[C@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0018049 (Peyronellone A)
InChI=1/C18H22O6/c1-5-8(2)18-16(4)10-6-11(19)9(3)14(20)13(10)12(23-18)7-17(16,22)15(21)24-18/h6,8,12,19-20,22H,5,7H2,1-4H3/t8-,12+,16+,17-,18-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H22O6
Average Mass334.3680 Da
Monoisotopic Mass334.14164 Da
IUPAC Name(1S,2S,9S,11R)-11-[(2R)-butan-2-yl]-1,5,7-trihydroxy-2,6-dimethyl-10,12-dioxatetracyclo[7.4.1.0^{2,11}.0^{3,8}]tetradeca-3(8),4,6-trien-13-one
Traditional Name(1S,2S,9S,11R)-11-[(2R)-butan-2-yl]-1,5,7-trihydroxy-2,6-dimethyl-10,12-dioxatetracyclo[7.4.1.0^{2,11}.0^{3,8}]tetradeca-3(8),4,6-trien-13-one
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C2=C(C(O[H])=C1C([H])([H])[H])[C@@]1([H])O[C@@]3(OC(=O)[C@](O[H])(C1([H])[H])[C@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1/C18H22O6/c1-5-8(2)18-16(4)10-6-11(19)9(3)14(20)13(10)12(23-18)7-17(16,22)15(21)24-18/h6,8,12,19-20,22H,5,7H2,1-4H3/t8-,12+,16+,17-,18-/s2
InChI KeyRHIUTYRDTYSZNQ-XBQOJVLQNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Didymella glomerataNPAtlas
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassNaphthofurans  
Sub ClassNot Available
Direct ParentNaphthofurans  
Alternative Parents
Substituents
  • Naphthofuran
    • 

  • 2-benzopyran
    • 

  • Tetralin
    • 

  • Isochromane
    • 

  • Benzopyran
    • 

  • Furopyran
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Ketal
    • 

  • Dioxepane
    • 

  • 1,3-dioxepane
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Furan
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP3.08ChemAxon
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity84.99 m³·mol⁻¹ChemAxon
Polarizability33.88 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA022628  
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 References