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Showing NP-Card for Dimethyl dicitrinin A (NP0076451)

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Record Information
Version2.0
Created at2022-04-28 21:36:58 UTC
Updated at2022-04-28 21:36:58 UTC
NP-MRD IDNP0076451
Secondary Accession NumbersNone
Natural Product Identification
Common NameDimethyl dicitrinin A
Description Dimethyl dicitrinin A is found in Penicillium citrinum and Penicillium citrinum B-57u.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0076451 (Dimethyl dicitrinin A)


  Mrv1652304282223372D          

 30 34  0  0  1  0            999 V2000
    0.3980   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -1.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -1.7695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2136   -1.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9640   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    0.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.8856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5667    0.0658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2839   -0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269    1.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -2.5558    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  1  6  0  0  0
 12 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 29  1  1  0  0  0
  3 30  1  6  0  0  0
M  END
Download

3D MOL for NP0076451 (Dimethyl dicitrinin A)

Download
3D SDF for NP0076451 (Dimethyl dicitrinin A)

  Mrv1652304282223372D          

 30 34  0  0  1  0            999 V2000
    0.3980   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -1.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -1.7695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2136   -1.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9640   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    0.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.8856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5667    0.0658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2839   -0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269    1.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -2.5558    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  1  6  0  0  0
 12 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 29  1  1  0  0  0
  3 30  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0076451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C2=C3C(OC4=C(C(OC)=C(C)C5=C4O[C@H](C)[C@@H]5C)C3=[O][C@H](C)[C@H]2C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29O5/c1-10-14(5)28-23-20-17(9-16(26-7)12(3)18(10)20)30-25-21(23)22(27-8)13(4)19-11(2)15(6)29-24(19)25/h9-11,14-15H,1-8H3/t10-,11+,14-,15-/m1/s1

> <INCHI_KEY>
YXWJECYJDFSHTI-BAESOJJISA-N

> <FORMULA>
C25H29O5

> <MOLECULAR_WEIGHT>
409.502

> <EXACT_MASS>
409.201499034

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.71826095372106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R,17S,18R)-3,14-dimethoxy-4,6,7,15,17,18-hexamethyl-8,11,19lambda3-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1(19),2(10),3,5(9),12,14,16(20)-heptaene

> <ALOGPS_LOGP>
5.41

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
128.05700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R,17S,18R)-3,14-dimethoxy-4,6,7,15,17,18-hexamethyl-8,11,19lambda3-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1(19),2(10),3,5(9),12,14,16(20)-heptaene

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0076451 (Dimethyl dicitrinin A)
Download
PDB for NP0076451 (Dimethyl dicitrinin A)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.743  -1.505   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.277  -2.973   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.227  -3.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.265  -2.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.800  -0.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.295  -0.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.170   1.100   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.675   1.431   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.713   0.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.247  -1.174   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.285  -2.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.789  -1.981   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.255  -0.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.217   0.624   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.978   1.963   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.486   1.653   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.658   0.123   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.997  -0.638   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.624   2.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.828  -3.118   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.819  -3.779   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.858  -4.917   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.868   2.238   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.372   1.907   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.838   0.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.342   0.109   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.410   3.045   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.914   2.714   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.769  -2.496   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.693  -4.771   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    1   11                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   12                                                            
CONECT   21   11   22                                                       
CONECT   22   21                                                            
CONECT   23    7   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24    5   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29    4                                                            
CONECT   30    3                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

Download
3D PDB for NP0076451 (Dimethyl dicitrinin A)
Download
SMILES for NP0076451 (Dimethyl dicitrinin A)
COC1=C(C)C2=C3C(OC4=C(C(OC)=C(C)C5=C4O[C@H](C)[C@@H]5C)C3=[O][C@H](C)[C@H]2C)=C1
Download
INCHI for NP0076451 (Dimethyl dicitrinin A)
InChI=1S/C25H29O5/c1-10-14(5)28-23-20-17(9-16(26-7)12(3)18(10)20)30-25-21(23)22(27-8)13(4)19-11(2)15(6)29-24(19)25/h9-11,14-15H,1-8H3/t10-,11+,14-,15-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H29O5
Average Mass409.5020 Da
Monoisotopic Mass409.20150 Da
IUPAC Name(6R,7R,17S,18R)-3,14-dimethoxy-4,6,7,15,17,18-hexamethyl-8,11,19lambda3-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1(19),2(10),3,5(9),12,14,16(20)-heptaene
Traditional Name(6R,7R,17S,18R)-3,14-dimethoxy-4,6,7,15,17,18-hexamethyl-8,11,19lambda3-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1(19),2(10),3,5(9),12,14,16(20)-heptaene
CAS Registry NumberNot Available
SMILES
COC1=C(C)C2=C3C(OC4=C(C(OC)=C(C)C5=C4O[C@H](C)[C@@H]5C)C3=[O][C@H](C)[C@H]2C)=C1
InChI Identifier
InChI=1S/C25H29O5/c1-10-14(5)28-23-20-17(9-16(26-7)12(3)18(10)20)30-25-21(23)22(27-8)13(4)19-11(2)15(6)29-24(19)25/h9-11,14-15H,1-8H3/t10-,11+,14-,15-/m1/s1
InChI KeyYXWJECYJDFSHTI-BAESOJJISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Penicillium citrinumLOTUS Database
Penicillium citrinum B-57uFungi
Chemical Taxonomy
ClassificationNot classified
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
logP5.41ALOGPS
logS-5.1ALOGPS
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity128.06 m³·mol⁻¹ChemAxon
Polarizability46.72 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available