Np mrd loader

Showing NP-Card for Tyromycic acid (NP0335801)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 03:18:12 UTC
Updated at2024-09-11 03:18:12 UTC
NP-MRD IDNP0335801
Secondary Accession NumbersNone
Natural Product Identification
Common NameTyromycic acid
DescriptionTyromycic acid is also known as tyromycate. Tyromycic acid was first documented in 2003 (PMID: 14646328). Based on a literature review very few articles have been published on Tyromycic acid (PMID: 14987050).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335801 (Tyromycic acid)


  Mrv2104 05262305502D          

 33 36  0  0  0  0            999 V2000
   -2.2708   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125   -2.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  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
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
Download

3D MOL for NP0335801 (Tyromycic acid)

Download
3D SDF for NP0335801 (Tyromycic acid)

  Mrv2104 05262305502D          

 33 36  0  0  0  0            999 V2000
   -2.2708   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125   -2.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  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
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+

> <INCHI_KEY>
AQUHIKXTCOSRFY-KEBDBYFINA-N

> <FORMULA>
C30H44O3

> <MOLECULAR_WEIGHT>
452.679

> <EXACT_MASS>
452.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.07207985897823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid

> <JCHEM_LOGP>
7.099971169000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.659990906860976

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4714936049544365

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
136.5562

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,5H,5aH,8H,9H,11H-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335801 (Tyromycic acid)
Download
PDB for NP0335801 (Tyromycic acid)
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      -4.239  -4.585   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.906  -5.356   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.571  -4.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.571  -3.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.906  -2.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.906  -0.737   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.571   0.038   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.218  -0.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.056   0.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.235   1.507   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.715   2.971   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.220   3.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.700   4.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.675   5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.210   5.063   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.690   6.527   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.698   2.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.725   1.191   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.243  -0.275   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.146  -1.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.243  -2.765   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.218  -2.283   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.072  -3.818   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.239  -1.502   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.239  -3.053   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.566  -2.283   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.894  -3.053   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.894  -4.585   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.237  -5.356   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.568  -6.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.566  -5.356   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.585  -6.527   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.237   3.915   0.000  0.00  0.00           O+0
CONECT    1    2   25   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   22                                             
CONECT    9    8                                                            
CONECT   10   11   18                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   33                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   10   17   19                                                  
CONECT   19    8   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    4    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    1    5   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31    1   28   30   32                                             
CONECT   32   31                                                            
CONECT   33   15                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

Download
3D PDB for NP0335801 (Tyromycic acid)
Download
SMILES for NP0335801 (Tyromycic acid)
CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C
Download
INCHI for NP0335801 (Tyromycic acid)
InChI=1/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+
Download
View in JSmol
Synonyms
ValueSource
TyromycateGenerator
Chemical FormulaC30H44O3
Average Mass452.6790 Da
Monoisotopic Mass452.32905 Da
IUPAC Name(2E)-6-{3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid
Traditional Name(2E)-6-{3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,5H,5aH,8H,9H,11H-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid
CAS Registry NumberNot Available
SMILES
CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C
InChI Identifier
InChI=1/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+
InChI KeyAQUHIKXTCOSRFY-KEBDBYFINA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP7.1ChemAxon
pKa (Strongest Acidic)4.66ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity136.56 m³·mol⁻¹ChemAxon
Polarizability54.07 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Quang DN, Hashimoto T, Tanaka M, Asakawa Y: Tyromycic acids F and G: two new triterpenoids from the mushroom Tyromyces fissilis. Chem Pharm Bull (Tokyo). 2003 Dec;51(12):1441-3. doi: 10.1248/cpb.51.1441. [PubMed:14646328  ] 
  2. Quang DN, Hashimoto T, Tanaka M, Takaoka S, Asakawa Y: Tyromycic acids B-E, new lanostane triterpenoids from the mushroom Tyromyces fissilis. J Nat Prod. 2004 Feb;67(2):148-51. doi: 10.1021/np030264+. [PubMed:14987050  ]