NP-MRD: Showing NP-Card for (8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol (NP0231589)

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Record Information

Version

2.0

Created at

2022-09-06 12:31:35 UTC

Updated at

2022-09-06 12:31:35 UTC

NP-MRD ID

NP0231589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol

Description

(8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol is found in Marchantia polymorpha.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062214312D          

 34 38  0  0  1  0            999 V2000
   -1.9159   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    1.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    2.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -1.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   -2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -1.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1089   -2.1560    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END


  Mrv1652309062214312D          

 34 38  0  0  1  0            999 V2000
   -1.9159   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    1.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    2.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -1.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   -2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -1.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1089   -2.1560    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0231589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=CC(OC3=C(O)C=CC=C3CCC3=CC=C(OC4=C(O)C(O)=CC1=C4)C=C3)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,24,29-32H,7,10,14H2/t24-/m1/s1

> <INCHI_KEY>
NJNMMLUSUMUVMX-XMMPIXPASA-N

> <FORMULA>
C28H24O6

> <MOLECULAR_WEIGHT>
456.494

> <EXACT_MASS>
456.157288493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.41900574807847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-2,15-dioxapentacyclo[22.2.2.1^{3,7}.1^{10,14}.0^{16,21}]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol

> <JCHEM_LOGP>
5.9317927180000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.851532371093935

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.24786523535817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.130653052365658

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
128.61620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-2,15-dioxapentacyclo[22.2.2.1^{3,7}.1^{10,14}.0^{16,21}]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      -3.576  -0.384   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.038  -0.306   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.180  -1.614   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.387  -1.584   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.039  -0.169   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.234   1.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.327   1.061   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.188   2.338   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.887   2.702   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.153   3.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.011   5.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.554   5.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.433   3.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.598   2.521   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.060   2.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.916   3.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.135   2.087   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.789   0.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.146   1.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.455   0.494   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.408  -1.045   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.051  -1.773   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.003  -3.313   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.742  -0.962   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.014  -2.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.820  -3.594   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.151  -5.128   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.010  -6.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.538  -5.711   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.146  -4.197   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.318  -3.159   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.609  -3.789   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.285  -2.929   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.203  -4.024   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33                                                       
CONECT   33   32    4   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₄O₆

Average Mass

456.4940 Da

Monoisotopic Mass

456.15729 Da

IUPAC Name

(8R)-2,15-dioxapentacyclo[22.2.2.1^{3,7}.1^{10,14}.0^{16,21}]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol

Traditional Name

(8R)-2,15-dioxapentacyclo[22.2.2.1^{3,7}.1^{10,14}.0^{16,21}]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=CC(OC3=C(O)C=CC=C3CCC3=CC=C(OC4=C(O)C(O)=CC1=C4)C=C3)=CC=C2

InChI Identifier

InChI=1S/C28H24O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,24,29-32H,7,10,14H2/t24-/m1/s1

InChI Key

NJNMMLUSUMUVMX-XMMPIXPASA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Marchantia polymorpha	LOTUS Database	35616633

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	5.93	ChemAxon
pKa (Strongest Acidic)	8.25	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	128.62 m³·mol⁻¹	ChemAxon
Polarizability	47.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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LOTUS database [Link]

Showing NP-Card for (8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol (NP0231589)

MOL for NP0231589 ((8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol)

3D MOL for NP0231589 ((8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol)

3D SDF for NP0231589 ((8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol)

3D-SDF for NP0231589 ((8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol)

PDB for NP0231589 ((8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol)

3D PDB for NP0231589 ((8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol)

SMILES for NP0231589 ((8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol)

INCHI for NP0231589 ((8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol)

Structure for NP0231589 ((8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol)

3D Structure for NP0231589 ((8r)-2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol)