NP-MRD: Showing NP-Card for Mangiferdesmethylursanone (NP0335082)

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Record Information

Version

2.0

Created at

2024-09-10 23:48:52 UTC

Updated at

2024-09-10 23:48:53 UTC

NP-MRD ID

NP0335082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mangiferdesmethylursanone

Description

Based on a literature review very few articles have been published on Mangiferdesmethylursanone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302212D          

 31 35  0  0  0  0            999 V2000
   -2.5011   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -2.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  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
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  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
M  END


  Mrv2104 05262302212D          

 31 35  0  0  0  0            999 V2000
   -2.5011   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -2.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  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
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  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
M  END
> <DATABASE_ID>
NP0335082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12

> <INCHI_IDENTIFIER>
InChI=1/C29H48O2/c1-18-20(30)10-13-26(4)16-17-28(6)19(24(18)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-22,24,30H,8-17H2,1-7H3

> <INCHI_KEY>
KUBDEHGZXKPATK-UHFFFAOYNA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.028645521734525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-docosahydropicen-3-one

> <JCHEM_LOGP>
6.763436104333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.898737419396774

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0934920706216487

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.35239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-hexadecahydropicen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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      -4.669  -3.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.669  -1.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335  -0.872   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -1.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -3.181   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.335  -3.951   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.003  -3.951   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.104  -5.285   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.565  -5.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001  -0.102   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.667  -0.872   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.667  -1.642   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667  -3.181   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.667   0.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.667  -3.951   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.001  -0.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001   0.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.667   1.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.667  -0.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.335   1.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.669   0.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.669  -0.872   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.335  -1.642   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.335   2.976   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.003   1.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.003   2.976   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.669   3.745   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.669   5.285   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.001   3.745   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.003  -0.102   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.001  -2.411   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   11                                             
CONECT    5    4    6   15                                                  
CONECT    6    1    5    8    9                                             
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4                                                            
CONECT   11    4   12   14                                                  
CONECT   12   11   13   16   19                                             
CONECT   13   12   15                                                       
CONECT   14   11   18                                                       
CONECT   15    5   13                                                       
CONECT   16   12   17   23   31                                             
CONECT   17   16   18   20                                                  
CONECT   18   14   17                                                       
CONECT   19   12                                                            
CONECT   20   17   21   24                                                  
CONECT   21   20   22   25   30                                             
CONECT   22   21   23                                                       
CONECT   23   16   22                                                       
CONECT   24   20   27   29                                                  
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   24   26   28                                                  
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   21                                                            
CONECT   31   16                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₂

Average Mass

428.7010 Da

Monoisotopic Mass

428.36543 Da

IUPAC Name

11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-docosahydropicen-3-one

Traditional Name

11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-hexadecahydropicen-3-one

CAS Registry Number

Not Available

SMILES

CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12

InChI Identifier

InChI=1/C29H48O2/c1-18-20(30)10-13-26(4)16-17-28(6)19(24(18)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-22,24,30H,8-17H2,1-7H3

InChI Key

KUBDEHGZXKPATK-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	6.76	ChemAxon
pKa (Strongest Acidic)	18.9	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	127.35 m³·mol⁻¹	ChemAxon
Polarizability	53.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Mangiferdesmethylursanone (NP0335082)

MOL for NP0335082 (Mangiferdesmethylursanone)

3D MOL for NP0335082 (Mangiferdesmethylursanone)

3D SDF for NP0335082 (Mangiferdesmethylursanone)

3D-SDF for NP0335082 (Mangiferdesmethylursanone)

PDB for NP0335082 (Mangiferdesmethylursanone)

3D PDB for NP0335082 (Mangiferdesmethylursanone)

SMILES for NP0335082 (Mangiferdesmethylursanone)

INCHI for NP0335082 (Mangiferdesmethylursanone)

Structure for NP0335082 (Mangiferdesmethylursanone)

3D Structure for NP0335082 (Mangiferdesmethylursanone)