NP-MRD: Showing NP-Card for (+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan (NP0332326)

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Record Information

Version

1.0

Created at

2024-01-04 04:45:40 UTC

Updated at

2024-05-05 00:33:05 UTC

NP-MRD ID

NP0332326

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042404452D          

 29 31  0  0  1  0            999 V2000
    3.6130   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9444    2.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2374    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    2.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -1.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2374   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    0.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  7 10  1  6  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 17 13  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 18 28  1  0  0  0  0
 12 29  2  0  0  0  0
M  END


  Mrv2104 01042404452D          

 29 31  0  0  1  0            999 V2000
    3.6130   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9444    2.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2374    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    2.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -1.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2374   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    0.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  7 10  1  6  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 17 13  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 18 28  1  0  0  0  0
 12 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@@H]1[C@@H](C)[C@@]2(OC)[C@@H](O)[C@H](CC=C)C[C@]1(OC)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7/c1-7-8-13-11-21(28-5)17(12(2)22(29-6,19(13)24)20(21)25)14-9-15(26-3)18(23)16(10-14)27-4/h7,9-10,12-13,17,19,23-24H,1,8,11H2,2-6H3/t12-,13-,17+,19+,21-,22-/m1/s1

> <INCHI_KEY>
WSJKYKSJTCMCKN-ASEGUAHDSA-N

> <FORMULA>
C22H30O7

> <MOLECULAR_WEIGHT>
406.475

> <EXACT_MASS>
406.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.18108395407312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3R,5R,6S,7R)-2-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,5-dimethoxy-7-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]octan-8-one

> <JCHEM_LOGP>
2.710089095333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.58138745851554

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.332934557224444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4193118469906927

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
107.2293

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,5R,6S,7R)-2-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,5-dimethoxy-7-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]octan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-24         0                                  
HETATM    1  C   UNK     0       6.744  -1.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.514  -0.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.744   1.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.204   1.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.536   2.575   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.496   3.779   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.035   2.918   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.831   1.958   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.443   2.626   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.692   4.419   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.821   5.467   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.602   1.188   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.035  -0.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.536  -0.200   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.692  -2.044   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.821  -3.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.831   0.418   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.443  -0.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.328  -1.786   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.059  -2.454   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.174  -3.990   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.098  -4.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.332  -1.587   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.719  -2.255   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.217  -0.051   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.489   0.817   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.374   2.352   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.829   0.617   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.062   1.188   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10   12                                             
CONECT    8    7    9   17                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13   29                                                  
CONECT   13   12   14   15   17                                             
CONECT   14   13    4                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   13    8   18                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   18                                                       
CONECT   29   12                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₇

Average Mass

406.4750 Da

Monoisotopic Mass

406.19915 Da

IUPAC Name

(1R,2S,3R,5R,6S,7R)-2-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,5-dimethoxy-7-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]octan-8-one

Traditional Name

(1R,2S,3R,5R,6S,7R)-2-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,5-dimethoxy-7-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]octan-8-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)[C@@H]1[C@@H](C)[C@@]2(OC)[C@@H](O)[C@H](CC=C)C[C@]1(OC)C2=O

InChI Identifier

InChI=1S/C22H30O7/c1-7-8-13-11-21(28-5)17(12(2)22(29-6,19(13)24)20(21)25)14-9-15(26-3)18(23)16(10-14)27-4/h7,9-10,12-13,17,19,23-24H,1,8,11H2,2-6H3/t12-,13-,17+,19+,21-,22-/m1/s1

InChI Key

WSJKYKSJTCMCKN-ASEGUAHDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
aciphylla		Not Available

Chemical Taxonomy

Classification

Not classified

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	2.71	ChemAxon
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.23 m³·mol⁻¹	ChemAxon
Polarizability	43.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Totini Dos Santos CH, Petrica EEA, Nastri de Luca Batista A, Delphino Rodrigues E, Garcez WS, Ferreira de Albuquerque AC, Dos Santos FM Jr, Batista JM Jr, Garcez FR: 7.1',8.3'- and 7.3',8.5'-Connected Bicyclo[3.2.1]octanoids and Oxabicyclo[3.2.2]nonane-Type Neolignans from Ocotea aciphylla: Structures and Absolute Configurations. J Nat Prod. 2024 Mar 22;87(3):456-469. doi: 10.1021/acs.jnatprod.3c01013. Epub 2024 Feb 23. [PubMed:38395785 ]

Showing NP-Card for (+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan (NP0332326)

MOL for NP0332326 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

3D MOL for NP0332326 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

3D SDF for NP0332326 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

3D-SDF for NP0332326 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

PDB for NP0332326 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

3D PDB for NP0332326 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

SMILES for NP0332326 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

INCHI for NP0332326 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

Structure for NP0332326 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

3D Structure for NP0332326 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-4,6’-dihydroxy-3,5,3’,5’-tetramethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)