NP-MRD: Showing NP-Card for (1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one (NP0306570)

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Record Information

Version

2.0

Created at

2022-09-10 23:07:33 UTC

Updated at

2022-09-10 23:07:33 UTC

NP-MRD ID

NP0306570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

Description

Dehydrodicatechin A belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. (1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one is found in Entada phaseoloides and Quercus ilex. (1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one was first documented in 2007 (PMID: 18069236). Based on a literature review a small amount of articles have been published on Dehydrodicatechin A (PMID: 34670011) (PMID: 26922854) (PMID: 23046468).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201072D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112201072D          

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    1.6772   -1.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -1.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8639   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -0.5046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  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
 14 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 10 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 31 42  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(O[C@@]34C[C@@](O)(O[C@H]5CC6=C(O)C=C(O)C=C6O[C@H]35)C(=O)C=C14)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O12/c31-12-4-17(33)13-7-23-28(39-21(13)5-12)29-10-30(38,42-23)24(37)8-15(29)25-22(41-29)9-18(34)14-6-20(36)26(40-27(14)25)11-1-2-16(32)19(35)3-11/h1-5,8-9,20,23,26,28,31-36,38H,6-7,10H2/t20-,23-,26+,28-,29+,30+/m0/s1

> <INCHI_KEY>
XNGZKGIFXTWBFN-LTVJOWCOSA-N

> <FORMULA>
C30H24O12

> <MOLECULAR_WEIGHT>
576.51

> <EXACT_MASS>
576.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.634878900988724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8S,9R,16R,18S,27S)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0^{1,13}.0^{3,12}.0^{6,11}.0^{18,27}.0^{20,25}]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

> <JCHEM_LOGP>
3.078138104333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.230103492049162

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.756866051450961

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2934060661760975

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
141.8091

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,9R,16R,18S,27S)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0^{1,13}.0^{3,12}.0^{6,11}.0^{18,27}.0^{20,25}]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.616  -5.412   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.061  -3.975   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.082  -2.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.440  -1.239   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.184   0.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.128   1.277   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.572   2.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.071   3.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.515   4.579   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.127   1.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.683   0.508   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.738  -0.613   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.237  -0.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.292  -1.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.848  -2.857   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.903  -3.979   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.402  -3.626   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.457  -4.748   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.846  -2.151   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.345  -1.798   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.791  -1.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.681   1.214   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.180   1.567   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.626   2.336   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.277   0.622   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.187  -0.973   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.347  -2.349   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.532  -3.749   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.712  -5.279   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.131  -3.599   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.818  -2.169   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.346  -1.977   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.944  -0.558   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.472  -0.366   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.402  -1.593   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.069   1.053   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.139   2.280   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.737   3.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.611   2.089   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.013   0.669   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.485   0.477   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.888  -0.942   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   24                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14                                                       
CONECT   22   13   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   10                                                       
CONECT   25    6   26                                                       
CONECT   26   25    4   27   42                                             
CONECT   27   26   28                                                       
CONECT   28   27    2   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   33   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   31   26                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₄O₁₂

Average Mass

576.5100 Da

Monoisotopic Mass

576.12678 Da

IUPAC Name

(1R,8S,9R,16R,18S,27S)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0^{1,13}.0^{3,12}.0^{6,11}.0^{18,27}.0^{20,25}]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(O[C@@]34C[C@@](O)(O[C@H]5CC6=C(O)C=C(O)C=C6O[C@H]35)C(=O)C=C14)C=C2O

InChI Identifier

InChI=1S/C30H24O12/c31-12-4-17(33)13-7-23-28(39-21(13)5-12)29-10-30(38,42-23)24(37)8-15(29)25-22(41-29)9-18(34)14-6-20(36)26(40-27(14)25)11-1-2-16(32)19(35)3-11/h1-5,8-9,20,23,26,28,31-36,38H,6-7,10H2/t20-,23-,26+,28-,29+,30+/m0/s1

InChI Key

XNGZKGIFXTWBFN-LTVJOWCOSA-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
Entada phaseoloides	LOTUS Database	35616633
Quercus ilex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Chromane
1-benzopyran
Benzopyran
Coumaran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Hemiacetal
Ketone
Ether
Polyol
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
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	3.08	ChemAxon
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	141.81 m³·mol⁻¹	ChemAxon
Polarizability	55.63 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

C00009378

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

101925531

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang W, Liu Y, Che F, Li H, Liu J, Wu N, Gu Y, Wei Y: Isolation and purification of flavonoids from Euonymus alatus by high-speed countercurrent chromatography and neuroprotective effect of rhamnazin-3-O-rutinoside in vitro. J Sep Sci. 2021 Dec;44(24):4422-4430. doi: 10.1002/jssc.202100607. Epub 2021 Oct 28. [PubMed:34670011 ]
Ahmed H, Moawad A, Owis A, AbouZid S, Ahmed O: Flavonoids of Calligonum polygonoides and their cytotoxicity. Pharm Biol. 2016 Oct;54(10):2119-26. doi: 10.3109/13880209.2016.1146778. Epub 2016 Feb 28. [PubMed:26922854 ]
Shang XY, Li S, Wang SJ, Yang YC, Shi JG: Chemical constituents of Bauhinia aurea. J Asian Nat Prod Res. 2012;14(10):966-72. doi: 10.1080/10286020.2012.728209. [PubMed:23046468 ]
Badria FA, Ameen M, Akl MR: Evaluation of cytotoxic compounds from calligonum comosum L. growing in Egypt. Z Naturforsch C J Biosci. 2007 Sep-Oct;62(9-10):656-60. doi: 10.1515/znc-2007-9-1005. [PubMed:18069236 ]
LOTUS database [Link]

Showing NP-Card for (1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one (NP0306570)

MOL for NP0306570 ((1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one)

3D MOL for NP0306570 ((1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one)

3D SDF for NP0306570 ((1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one)

3D-SDF for NP0306570 ((1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one)

PDB for NP0306570 ((1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one)

3D PDB for NP0306570 ((1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one)

SMILES for NP0306570 ((1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one)

INCHI for NP0306570 ((1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one)

Structure for NP0306570 ((1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one)

3D Structure for NP0306570 ((1r,8s,9r,16r,18s,27s)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²⁷.0²⁰,²⁵]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one)