NP-MRD: Showing NP-Card for Mammea C/AB cyclo D (NP0337317)

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Record Information

Version

2.0

Created at

2024-09-11 10:18:23 UTC

Updated at

2024-09-11 10:18:24 UTC

NP-MRD ID

NP0337317

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mammea C/AB cyclo D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262312502D          

 29 31  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  2  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  2  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 12  1  0  0  0  0
 25 17  2  0  0  0  0
 26 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
M  END


  Mrv2104 05262312502D          

 29 31  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  2  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  2  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 12  1  0  0  0  0
 25 17  2  0  0  0  0
 26 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC(=O)OC2=C3C=CC(C)(C)OC3=C(C(=O)C(C)CC)C(O)=C12

> <INCHI_IDENTIFIER>
InChI=1/C24H30O5/c1-6-8-9-10-15-13-17(25)28-22-16-11-12-24(4,5)29-23(16)19(21(27)18(15)22)20(26)14(3)7-2/h11-14,27H,6-10H2,1-5H3

> <INCHI_KEY>
YBYLFVYSBOCFRD-UHFFFAOYNA-N

> <FORMULA>
C24H30O5

> <MOLECULAR_WEIGHT>
398.499

> <EXACT_MASS>
398.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.110967747537586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentyl-2H,8H-pyrano[2,3-f]chromen-2-one

> <JCHEM_LOGP>
6.353825269666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.0620526423812

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.467982445272707

> <JCHEM_PKA_STRONGEST_BASIC>
-4.96390200515891

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
114.81409999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-f]chromen-2-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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.188  -1.273   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.198  -2.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   14                                                            
CONECT    4   24                                                            
CONECT    5   24                                                            
CONECT    6    1    8                                                       
CONECT    7    2   14                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15                                                       
CONECT   11   12   16                                                       
CONECT   12   11   24                                                       
CONECT   13   15   17                                                       
CONECT   14    3    7   20                                                  
CONECT   15   10   13   18                                                  
CONECT   16   11   22   23                                                  
CONECT   17   13   25   28                                                  
CONECT   18   15   21   22                                                  
CONECT   19   20   21   23                                                  
CONECT   20   14   19   26                                                  
CONECT   21   18   19   27                                                  
CONECT   22   16   18   28                                                  
CONECT   23   16   19   29                                                  
CONECT   24    4    5   12   29                                             
CONECT   25   17                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   17   22                                                       
CONECT   29   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₅

Average Mass

398.4990 Da

Monoisotopic Mass

398.20932 Da

IUPAC Name

5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentyl-2H,8H-pyrano[2,3-f]chromen-2-one

Traditional Name

5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-f]chromen-2-one

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(=O)OC2=C3C=CC(C)(C)OC3=C(C(=O)C(C)CC)C(O)=C12

InChI Identifier

InChI=1/C24H30O5/c1-6-8-9-10-15-13-17(25)28-22-16-11-12-24(4,5)29-23(16)19(21(27)18(15)22)20(26)14(3)7-2/h11-14,27H,6-10H2,1-5H3

InChI Key

YBYLFVYSBOCFRD-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	6.35	ChemAxon
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.81 m³·mol⁻¹	ChemAxon
Polarizability	45.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Mammea C/AB cyclo D (NP0337317)

MOL for NP0337317 (Mammea C/AB cyclo D)

3D MOL for NP0337317 (Mammea C/AB cyclo D)

3D SDF for NP0337317 (Mammea C/AB cyclo D)

3D-SDF for NP0337317 (Mammea C/AB cyclo D)

PDB for NP0337317 (Mammea C/AB cyclo D)

3D PDB for NP0337317 (Mammea C/AB cyclo D)

SMILES for NP0337317 (Mammea C/AB cyclo D)

INCHI for NP0337317 (Mammea C/AB cyclo D)

Structure for NP0337317 (Mammea C/AB cyclo D)

3D Structure for NP0337317 (Mammea C/AB cyclo D)