NP-MRD: Showing NP-Card for 5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one (NP0202778)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 22:03:56 UTC

Updated at

2022-09-04 22:03:56 UTC

NP-MRD ID

NP0202778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one

Description

5,6,12,14-Tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-9-one belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. 5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one is found in Actaea cimicifuga, Ardisia japonica, Astilbe chinensis, Astilbe thunbergii, Bergenia stracheyi, Brachystemma calycinum, Dipterocarpus grandiflorus, Flueggea virosa, Hopea utilis, Lotus corniculatus, Mallotus japonicus, Mallotus repandus, Peltophorum africanum, Rodgersia podophylla, Rodgersia sambucifolia, Tridax procumbens, Vateria indica, Vatica affinis, Vatica diospyroides and Vatica pauciflora. 5,6,12,14-Tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.7776    1.7060   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    1.1242   -1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    0.1162   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.2013   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -1.4902   -1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -2.2202   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.9094   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -0.5848   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    0.4571   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    1.7889   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -0.2745    0.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0594    0.7571   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261    1.1913    0.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7152    2.4859   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    2.8430    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    0.1151   -0.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5068    0.5511    0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -1.0809    0.7020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4286   -0.6217    1.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -1.4568   -0.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9491   -2.6742    0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -3.0118    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -4.2146   -0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    2.7471    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833    1.0748    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    1.7149   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.4230   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -3.2701   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    2.2555   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    0.0377    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    1.3612    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    2.3288   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    3.3080   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    3.3655    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.2039   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -0.0621    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.9231    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -1.1947    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.5124   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  0
 18 16  1  0
 16 17  1  0
 16 13  1  0
 13 14  1  0
 14 15  1  0
 13 12  1  0
 12 11  1  0
 11  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  8  7  1  0
 11 20  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
 20 39  1  6
 18 37  1  1
 19 38  1  0
 16 35  1  6
 17 36  1  0
 13 31  1  1
 14 32  1  0
 14 33  1  0
 15 34  1  0
 11 30  1  1
 10 29  1  0
M  END


  Mrv1533004161518522D          

 23 25  0  0  0  0            999 V2000
    1.2079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 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  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2C(=O)OC3C(O)C(O)C(CO)OC3C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3

> <INCHI_KEY>
YWJXCIXBAKGUKZ-UHFFFAOYSA-N

> <FORMULA>
C14H16O9

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.306135389597657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.2268229653333331

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.085367127961005

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.622672592925982

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791924012319866

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
73.36529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.255  -4.207   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.795  -4.207   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.255  -1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.105   2.461   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.415   1.127   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.495   1.127   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.035  -1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.495  -4.207   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.725  -5.541   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.185  -2.874   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.875  -4.207   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20    7   22                                                  
CONECT   22   21    3   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₆O₉

Average Mass

328.2730 Da

Monoisotopic Mass

328.07943 Da

IUPAC Name

5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one

Traditional Name

5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(=O)OC3C(O)C(O)C(CO)OC3C2=C1O

InChI Identifier

InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3

InChI Key

YWJXCIXBAKGUKZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea cimicifuga	LOTUS Database	35616633
Ardisia japonica	LOTUS Database	35616633
Astilbe chinensis	LOTUS Database	35616633
Astilbe thunbergii	LOTUS Database	35616633
Bergenia stracheyi	LOTUS Database	35616633
Brachystemma calycinum	LOTUS Database	35616633
Dipterocarpus grandiflorus	LOTUS Database	35616633
Flueggea virosa	LOTUS Database	35616633
Hopea utilis	LOTUS Database	35616633
Lotus corniculatus	LOTUS Database	35616633
Mallotus japonicus	LOTUS Database	35616633
Mallotus repandus	LOTUS Database	35616633
Peltophorum africanum	LOTUS Database	35616633
Rodgersia podophylla	LOTUS Database	35616633
Rodgersia sambucifolia	LOTUS Database	35616633
Tridax procumbens	LOTUS Database	35616633
Vateria indica	LOTUS Database	35616633
Vatica affinis	LOTUS Database	35616633
Vatica diospyroides	LOTUS Database	35616633
Vatica pauciflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxide
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	-1	ALOGPS
logP	-1.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	8.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.37 m³·mol⁻¹	ChemAxon
Polarizability	30.31 Å³	ChemAxon
Number of Rings	3	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

2356

PDB ID

Not Available

ChEBI ID

91545

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one (NP0202778)

MOL for NP0202778 (5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one)

3D MOL for NP0202778 (5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one)

3D SDF for NP0202778 (5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one)

3D-SDF for NP0202778 (5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one)

PDB for NP0202778 (5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one)

3D PDB for NP0202778 (5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one)

SMILES for NP0202778 (5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one)

INCHI for NP0202778 (5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one)

Structure for NP0202778 (5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one)

3D Structure for NP0202778 (5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one)