NP-MRD: Showing NP-Card for (1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol (NP0153693)

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Record Information

Version

2.0

Created at

2022-09-02 10:23:52 UTC

Updated at

2022-09-02 10:23:52 UTC

NP-MRD ID

NP0153693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

Description

Epigallocatechin-(4beta->8,2beta->O-7)-epicatechin belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Epigallocatechin-(4beta->8,2beta->O-7)-epicatechin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on epigallocatechin-(4beta->8,2beta->O-7)-epicatechin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212232D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022212232D          

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    2.7223    1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    3.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.3899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8561    0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 10 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  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 28 27  1  6  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  6  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O)C=C3O[C@@]4(OC5=CC(O)=CC(O)=C5[C@@H]([C@H]4O)C3=C2O[C@@H]1C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O13/c31-12-6-17(35)23-21(7-12)42-30(11-4-18(36)26(39)19(37)5-11)29(40)25(23)24-22(43-30)9-15(33)13-8-20(38)27(41-28(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,20,25,27,29,31-40H,8H2/t20-,25-,27-,29-,30+/m1/s1

> <INCHI_KEY>
WODBGULXKVZGQF-QCPBNORNSA-N

> <FORMULA>
C30H24O13

> <MOLECULAR_WEIGHT>
592.509

> <EXACT_MASS>
592.121690833

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
56.95287182437414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,13S,21R)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
3.286966775

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.002979756738787

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.497520553814757

> <JCHEM_PKA_STRONGEST_BASIC>
-5.217530836964657

> <JCHEM_POLAR_SURFACE_AREA>
229.98999999999995

> <JCHEM_REFRACTIVITY>
146.1772

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,13S,21R)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      -3.367  -0.667   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.883  -1.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.786   0.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.699  -0.407   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.796   0.673   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.086  -1.898   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.012  -2.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.496  -2.568   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.023  -4.518   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.057  -5.615   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.457  -7.034   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.385  -8.263   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.784  -9.681   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.712 -10.910   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.744  -9.870   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.344 -11.288   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.672  -8.641   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.200  -8.830   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.072  -7.223   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.597  -5.627   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.694  -4.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.022  -5.327   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.362  -4.567   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.689  -5.348   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.374  -3.027   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.046  -2.247   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.706  -3.007   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.626  -1.910   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.378  -3.566   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.584  -2.247   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.058  -0.707   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.397   0.052   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.409   1.592   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.082   2.373   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.094   3.913   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.433   4.672   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.445   6.212   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.761   3.892   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.100   4.652   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.749   2.352   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.725  -0.728   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.065   0.032   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.713  -2.268   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   28                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   20   29                                             
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11                                                       
CONECT   20   10   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   43                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   21   28                                                  
CONECT   28   27    6   29                                                  
CONECT   29   28   10   30                                                  
CONECT   30   29                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33                                                       
CONECT   41   32   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   25                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
Epigallocatechin-(4b->8,2b->o-7)-epicatechin	Generator
Epigallocatechin-(4β->8,2β->o-7)-epicatechin	Generator

Chemical Formula

C₃₀H₂₄O₁₃

Average Mass

592.5090 Da

Monoisotopic Mass

592.12169 Da

IUPAC Name

(1R,5R,6R,13S,21R)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

Traditional Name

(1R,5R,6R,13S,21R)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O)C=C3O[C@@]4(OC5=CC(O)=CC(O)=C5[C@@H]([C@H]4O)C3=C2O[C@@H]1C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C30H24O13/c31-12-6-17(35)23-21(7-12)42-30(11-4-18(36)26(39)19(37)5-11)29(40)25(23)24-22(43-30)9-15(33)13-8-20(38)27(41-28(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,20,25,27,29,31-40H,8H2/t20-,25-,27-,29-,30+/m1/s1

InChI Key

WODBGULXKVZGQF-QCPBNORNSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

A-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Epigallocatechin
Catechin
Pyranoflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Pyranochromene
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
Catechol
Phenol
Ketal
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ether
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

proanthocyanidin (CHEBI:65854 )

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	2.32	ALOGPS
logP	3.29	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	229.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	146.18 m³·mol⁻¹	ChemAxon
Polarizability	56.95 Å³	ChemAxon
Number of Rings	7	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

Not Available

Chemspider ID

552773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637122

PDB ID

Not Available

ChEBI ID

65854

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol (NP0153693)

MOL for NP0153693 ((1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D MOL for NP0153693 ((1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D SDF for NP0153693 ((1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D-SDF for NP0153693 ((1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

PDB for NP0153693 ((1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D PDB for NP0153693 ((1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

SMILES for NP0153693 ((1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

INCHI for NP0153693 ((1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

Structure for NP0153693 ((1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D Structure for NP0153693 ((1r,5r,6r,13s,21r)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)