NP-MRD: Showing NP-Card for 4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol (NP0240197)

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Record Information

Version

2.0

Created at

2022-09-06 23:56:48 UTC

Updated at

2022-09-06 23:56:48 UTC

NP-MRD ID

NP0240197

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol

Description

4-{13-Hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]Trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. 4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol is found in Bolusanthus speciosus. 4-{13-Hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]Trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -5.4572    1.7884    1.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102    1.1328    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    1.1968    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    0.5576    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -0.1809    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -0.9615   -0.3943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2234   -1.7831    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -2.2680    0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.3652    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -1.4700    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.4831    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    0.6572   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.7824   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -0.2235   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    0.0058   -0.8232 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1935    0.0389   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    1.4757   -0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    1.0745    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -0.3204    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -0.2765   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -0.9916   -1.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    0.3892   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    0.3279   -0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804    2.3362    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    1.7849    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    0.6239    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -1.6851   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -1.0955    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -2.6668    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -2.3479    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    1.6475   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    1.0269   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -0.8799   -2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    1.2286   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254    1.5238    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.4640   -2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    0.8640   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 12 13  1  0
 13 14  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 22  1  0
 22 23  1  0
 22 20  2  0
 20 21  1  0
 14 15  1  0
 20  5  1  0
 14  9  1  0
 19 11  1  0
 16 33  1  0
 15 32  1  1
  6 27  1  6
  7 28  1  0
  7 29  1  0
 10 30  1  0
 18 34  1  0
 18 35  1  0
 13 31  1  0
  4 26  1  0
  3 25  1  0
  1 24  1  0
 23 37  1  0
 21 36  1  0
M  END


  Mrv1533004241513162D          

 23 26  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
  6 14  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COC2=CC3=C(OCO3)C=C12)C1=CC=C(O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O7/c17-10-2-1-7(15(19)16(10)20)9-5-21-11-4-13-12(22-6-23-13)3-8(11)14(9)18/h1-4,9,14,17-20H,5-6H2

> <INCHI_KEY>
FABXQJSQWANGCE-UHFFFAOYSA-N

> <FORMULA>
C16H14O7

> <MOLECULAR_WEIGHT>
318.281

> <EXACT_MASS>
318.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.451622991538233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.3220916833333338

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.40822480523726

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.951869439815894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.363062417656951

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
78.12470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    2    6                                                  
CONECT   15    3   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄O₇

Average Mass

318.2810 Da

Monoisotopic Mass

318.07395 Da

IUPAC Name

4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol

Traditional Name

4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol

CAS Registry Number

Not Available

SMILES

OC1C(COC2=CC3=C(OCO3)C=C12)C1=CC=C(O)C(O)=C1O

InChI Identifier

InChI=1S/C16H14O7/c17-10-2-1-7(15(19)16(10)20)9-5-21-11-4-13-12(22-6-23-13)3-8(11)14(9)18/h1-4,9,14,17-20H,5-6H2

InChI Key

FABXQJSQWANGCE-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
Bolusanthus speciosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanols

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavanol
1-benzopyran
Chromane
Benzopyran
5-unsubstituted pyrrogallol
Benzenetriol
Benzodioxole
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	1.16	ALOGPS
logP	1.32	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.12 m³·mol⁻¹	ChemAxon
Polarizability	30.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

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KEGG Compound ID

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BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

85206407

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol (NP0240197)

MOL for NP0240197 (4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol)

3D MOL for NP0240197 (4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol)

3D SDF for NP0240197 (4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol)

3D-SDF for NP0240197 (4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol)

PDB for NP0240197 (4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol)

3D PDB for NP0240197 (4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol)

SMILES for NP0240197 (4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol)

INCHI for NP0240197 (4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol)

Structure for NP0240197 (4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol)

3D Structure for NP0240197 (4-{13-hydroxy-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-12-yl}benzene-1,2,3-triol)