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Showing NP-Card for Momoridcin (NP0335987)

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Record Information
Version2.0
Created at2024-09-11 04:11:49 UTC
Updated at2024-09-11 04:11:49 UTC
NP-MRD IDNP0335987
Secondary Accession NumbersNone
Natural Product Identification
Common NameMomoridcin
DescriptionMomoridcin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Momoridcin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335987 (Momoridcin)


  Mrv2104 05262306442D          

 34 38  0  0  0  0            999 V2000
   -2.1566   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -2.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    1.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    1.3500    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 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for NP0335987 (Momoridcin)

Download
3D SDF for NP0335987 (Momoridcin)

  Mrv2104 05262306442D          

 34 38  0  0  0  0            999 V2000
   -2.1566   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -2.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    1.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    1.3500    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 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C21

> <INCHI_IDENTIFIER>
InChI=1/C31H50O3/c1-20-9-15-30(19-32)18-17-29(7)28(6)14-10-22-26(3,4)24(33)12-13-27(22,5)23(28)11-16-31(29,34-8)25(30)21(20)2/h11,16,20-23,25,32H,9-10,12-15,17-19H2,1-8H3

> <INCHI_KEY>
SUQFTOPYIBMCAU-UHFFFAOYNA-N

> <FORMULA>
C31H50O3

> <MOLECULAR_WEIGHT>
470.738

> <EXACT_MASS>
470.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.91960143765158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8a-(hydroxymethyl)-12b-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-one

> <JCHEM_LOGP>
6.434215112999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.095586004497138

> <JCHEM_PKA_STRONGEST_BASIC>
-2.756990681632952

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
139.2481

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8a-(hydroxymethyl)-12b-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335987 (Momoridcin)
Download
PDB for NP0335987 (Momoridcin)
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      -4.026  -3.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.365  -3.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.365  -1.627   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.026  -0.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.689  -1.627   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.689  -3.178   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.352  -0.858   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.018  -1.627   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.018  -3.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.352  -3.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.352   0.677   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.018   1.446   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.316   0.677   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.316  -0.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.640   1.446   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.971   0.677   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.971  -0.858   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.640  -1.627   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.640   2.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.971   3.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.300   2.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.300   1.446   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.707  -3.949   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.800  -5.291   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.251  -5.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.689  -0.084   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.018  -0.084   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.316  -2.411   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.264   2.120   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.300  -0.099   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.707   0.277   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.971   5.291   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.316   3.743   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.232   2.520   0.000  0.00  0.00           C+0
CONECT    1    2    6   24   25                                             
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   26                                             
CONECT    6    1    5   10                                                  
CONECT    7    5    8   11                                                  
CONECT    8    7    9   14   27                                             
CONECT    9    8   10                                                       
CONECT   10    6    9                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   29                                             
CONECT   14    8   13   18   28                                             
CONECT   15   13   16   19                                                  
CONECT   16   15   17   22   30                                             
CONECT   17   16   18                                                       
CONECT   18   14   17                                                       
CONECT   19   15   20   33                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   16   21                                                       
CONECT   23    2                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    5                                                            
CONECT   27    8                                                            
CONECT   28   14                                                            
CONECT   29   13   34                                                       
CONECT   30   16   31                                                       
CONECT   31   30                                                            
CONECT   32   20                                                            
CONECT   33   19                                                            
CONECT   34   29                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

Download
3D PDB for NP0335987 (Momoridcin)
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SMILES for NP0335987 (Momoridcin)
COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C21
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INCHI for NP0335987 (Momoridcin)
InChI=1/C31H50O3/c1-20-9-15-30(19-32)18-17-29(7)28(6)14-10-22-26(3,4)24(33)12-13-27(22,5)23(28)11-16-31(29,34-8)25(30)21(20)2/h11,16,20-23,25,32H,9-10,12-15,17-19H2,1-8H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC31H50O3
Average Mass470.7380 Da
Monoisotopic Mass470.37600 Da
IUPAC Name8a-(hydroxymethyl)-12b-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-one
Traditional Name8a-(hydroxymethyl)-12b-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picen-3-one
CAS Registry NumberNot Available
SMILES
COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C21
InChI Identifier
InChI=1/C31H50O3/c1-20-9-15-30(19-32)18-17-29(7)28(6)14-10-22-26(3,4)24(33)12-13-27(22,5)23(28)11-16-31(29,34-8)25(30)21(20)2/h11,16,20-23,25,32H,9-10,12-15,17-19H2,1-8H3
InChI KeySUQFTOPYIBMCAU-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP6.43ChemAxon
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity139.25 m³·mol⁻¹ChemAxon
Polarizability56.92 ųChemAxon
Number of Rings5ChemAxon
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 ReferencesNot Available