Np mrd loader

Showing NP-Card for Arecatannin B1 (NP0048874)

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Record Information
Version2.0
Created at2022-03-17 21:03:33 UTC
Updated at2022-03-17 21:03:33 UTC
NP-MRD IDNP0048874
Secondary Accession NumbersNone
Natural Product Identification
Common NameArecatannin B1
Description Arecatannin B1 is found in Areca catechu, Crataegus pinnatifida, Davallia mariesii, Guazuma ulmifolia and Illicium anisatum.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048874 (Arecatannin B1)


  Mrv0541 02241214542D          

 63 71  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0048874 (Arecatannin B1)

Download
3D SDF for NP0048874 (Arecatannin B1)

  Mrv0541 02241214542D          

 63 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0048874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C(O)C=C2OC1C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2

> <INCHI_KEY>
PBYRKMXDROOXMU-UHFFFAOYSA-N

> <FORMULA>
C45H38O18

> <MOLECULAR_WEIGHT>
866.7724

> <EXACT_MASS>
866.205814412

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
85.71471979977424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.436383012

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.059968517303735

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.640182398664432

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1954200537404605

> <JCHEM_POLAR_SURFACE_AREA>
331.14

> <JCHEM_REFRACTIVITY>
219.01630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arecatannin B1

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048874 (Arecatannin B1)
Download
PDB for NP0048874 (Arecatannin B1)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.742   7.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.136   8.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.251   7.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.112   6.063   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.506   5.366   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.506   3.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.112   3.136   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.391   1.463   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.415  10.246   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.131  -0.627   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.294   0.627   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.900   1.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.900   3.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.294   3.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.549   2.857   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.549   1.324   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.943   0.627   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.112  -0.070   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.997  -1.045   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.251  -2.021   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.251  -3.554   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.506  -4.391   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.506  -5.924   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.900  -6.482   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.900  -8.015   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.294  -8.852   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.318 -10.246   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.506  -5.785   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.506  -4.112   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.112  -3.275   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.112  -1.742   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.366  -0.906   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.761  -1.742   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.761  -3.275   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.155  -4.112   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.972  -8.015   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.112  -6.482   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.718  -5.785   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.857  -4.251   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.463  -3.275   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.348  -4.391   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.155  -5.785   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.549  -6.482   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.549  -8.015   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.943  -8.852   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.603  -1.742   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.069  -1.045   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.070   0.487   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.324   1.324   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.578   0.627   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.718  -0.906   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.324  -1.742   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.603  -3.275   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.718   1.045   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.184   1.324   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.184   2.718   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.069   3.694   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.324   3.136   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.718   3.694   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.718   5.366   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.603   6.343   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.070   6.482   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.184   4.949   0.000  0.00  0.00           O+0
CONECT    1    2   61                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   60                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   59                                                  
CONECT    8    7                                                            
CONECT    9    2                                                            
CONECT   10   11                                                            
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13    6   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   51                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   29   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   23   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   21   38   40                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40                                                            
CONECT   42   24   43                                                       
CONECT   43   42   44                                                       
CONECT   44   26   43   45                                                  
CONECT   45   44                                                            
CONECT   46   19   40   47                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   31   50   52                                                  
CONECT   52   47   51   53                                                  
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   48   54   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   63                                                  
CONECT   58   49   57   59                                                  
CONECT   59    7   58   60                                                  
CONECT   60    4   59   61                                                  
CONECT   61    1   60   62                                                  
CONECT   62   61                                                            
CONECT   63   57                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

Download
3D PDB for NP0048874 (Arecatannin B1)
Download
SMILES for NP0048874 (Arecatannin B1)
OC1CC2=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C(O)C=C2OC1C1=CC=C(O)C(O)=C1
Download
INCHI for NP0048874 (Arecatannin B1)
InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC45H38O18
Average Mass866.7724 Da
Monoisotopic Mass866.20581 Da
IUPAC Name2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Traditional Namearecatannin B1
CAS Registry Number79763-28-3
SMILES
OC1CC2=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C(O)C=C2OC1C1=CC=C(O)C(O)=C1
InChI Identifier
InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2
InChI KeyPBYRKMXDROOXMU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Areca catechuLOTUS Database
Crataegus pinnatifidaLOTUS Database
Davallia mariesiiLOTUS Database
Guazuma ulmifoliaLOTUS Database
Illicium anisatumLOTUS Database
Vitis vinifera L.FooDB
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''.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassBiflavonoids and polyflavonoids  
Direct ParentBiflavonoids and polyflavonoids  
Alternative Parents
Substituents
  • B-type proanthocyanidin
    • 

  • Bi- and polyflavonoid skeleton
    • 

  • Proanthocyanidin
    • 

  • Catechin
    • 

  • Flavan-3-ol
    • 

  • Hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 3-hydroxyflavonoid
    • 

  • Flavan
    • 

  • Chromane
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Catechol
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • 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
logP3.38ALOGPS
logP4.44ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.64ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area331.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity219.02 m³·mol⁻¹ChemAxon
Polarizability85.71 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016792  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkArecatannin B1  
METLIN IDNot Available
PubChem Compound14237654  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available