NP-MRD: Showing NP-Card for Furomammea D (NP0336141)

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Record Information

Version

2.0

Created at

2024-09-11 04:55:19 UTC

Updated at

2024-09-11 04:55:19 UTC

NP-MRD ID

NP0336141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Furomammea D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307272D          

 29 31  0  0  0  0            999 V2000
    3.4235   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    5.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    3.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    3.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    4.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    3.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 15  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  2  0  0  0  0
 25 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 29 26  1  0  0  0  0
M  END


  Mrv2104 05262307272D          

 29 31  0  0  0  0            999 V2000
    3.4235   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    5.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    3.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    3.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    4.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    3.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 15  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  2  0  0  0  0
 25 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 29 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3CC(OC3=C12)C(C)(C)OO

> <INCHI_IDENTIFIER>
InChI=1/C22H28O7/c1-6-7-12-9-16(24)28-21-17(12)20-13(10-15(27-20)22(4,5)29-26)19(25)18(21)14(23)8-11(2)3/h9,11,15,25-26H,6-8,10H2,1-5H3

> <INCHI_KEY>
KTMGXZPJSXTUNM-UHFFFAOYNA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.459

> <EXACT_MASS>
404.183503242

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.90834033023141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroperoxypropan-2-yl)-4-hydroxy-5-(3-methylbutanoyl)-9-propyl-2H,3H,7H-furo[2,3-f]chromen-7-one

> <JCHEM_LOGP>
4.706466724666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.707302863000853

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.756988300649737

> <JCHEM_PKA_STRONGEST_BASIC>
-4.239046570028737

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
107.33529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroperoxypropan-2-yl)-4-hydroxy-5-(3-methylbutanoyl)-9-propyl-2H,3H-furo[2,3-f]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       6.391  -1.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.245   8.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.106   9.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.664   0.270   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.286   2.888   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.663   0.318   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.123   0.366   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.023   7.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.856   1.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.053   3.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.295   8.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.395   1.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.557   4.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.562   7.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.166   2.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.128   3.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.207   3.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.290   5.698   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.829   5.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.746   2.984   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.479   4.389   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.475   1.579   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.373   8.364   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.411   3.176   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.640   6.959   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.141   1.495   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.740   1.808   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.939   4.437   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.784   0.767   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   22                                                            
CONECT    5   22                                                            
CONECT    6    1    7                                                       
CONECT    7    6   12                                                       
CONECT    8   11   14                                                       
CONECT    9   12   16                                                       
CONECT   10   13   15                                                       
CONECT   11    2    3    8                                                  
CONECT   12    7    9   17                                                  
CONECT   13   10   19   20                                                  
CONECT   14    8   18   23                                                  
CONECT   15   10   22   27                                                  
CONECT   16    9   24   28                                                  
CONECT   17   12   20   21                                                  
CONECT   18   14   19   21                                                  
CONECT   19   13   18   25                                                  
CONECT   20   13   17   27                                                  
CONECT   21   17   18   28                                                  
CONECT   22    4    5   15   29                                             
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   19                                                            
CONECT   26   29                                                            
CONECT   27   15   20                                                       
CONECT   28   16   21                                                       
CONECT   29   22   26                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₇

Average Mass

404.4590 Da

Monoisotopic Mass

404.18350 Da

IUPAC Name

2-(2-hydroperoxypropan-2-yl)-4-hydroxy-5-(3-methylbutanoyl)-9-propyl-2H,3H,7H-furo[2,3-f]chromen-7-one

Traditional Name

2-(2-hydroperoxypropan-2-yl)-4-hydroxy-5-(3-methylbutanoyl)-9-propyl-2H,3H-furo[2,3-f]chromen-7-one

CAS Registry Number

Not Available

SMILES

CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3CC(OC3=C12)C(C)(C)OO

InChI Identifier

InChI=1/C22H28O7/c1-6-7-12-9-16(24)28-21-17(12)20-13(10-15(27-20)22(4,5)29-26)19(25)18(21)14(23)8-11(2)3/h9,11,15,25-26H,6-8,10H2,1-5H3

InChI Key

KTMGXZPJSXTUNM-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	4.71	ChemAxon
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.34 m³·mol⁻¹	ChemAxon
Polarizability	42.91 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

Not Available

Showing NP-Card for Furomammea D (NP0336141)

MOL for NP0336141 (Furomammea D)

3D MOL for NP0336141 (Furomammea D)

3D SDF for NP0336141 (Furomammea D)

3D-SDF for NP0336141 (Furomammea D)

PDB for NP0336141 (Furomammea D)

3D PDB for NP0336141 (Furomammea D)

SMILES for NP0336141 (Furomammea D)

INCHI for NP0336141 (Furomammea D)

Structure for NP0336141 (Furomammea D)

3D Structure for NP0336141 (Furomammea D)