Np mrd loader

Showing NP-Card for Officinalisoid D (NP0333109)

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Record Information
Version1.0
Created at2024-05-09 01:10:50 UTC
Updated at2024-05-09 01:35:40 UTC
NP-MRD IDNP0333109
Secondary Accession NumbersNone
Natural Product Identification
Common NameOfficinalisoid D
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333109 (Officinalisoid D)


  Mrv2104 01212303472D          

 33 36  0  0  1  0            999 V2000
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6113    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    0.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    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
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 22 30  2  0  0  0  0
  7 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
Download

3D MOL for NP0333109 (Officinalisoid D)

Download
3D SDF for NP0333109 (Officinalisoid D)

  Mrv2104 01212303472D          

 33 36  0  0  1  0            999 V2000
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6113    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    0.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    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
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 22 30  2  0  0  0  0
  7 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)\C=C\CC(=O)[C@@]1(C)CC[C@]2(C)C1CCC1[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2,33)15-9-10-24(32)28(6)18-19-30(8)22(28)12-11-21-27(5)16-14-23(31)26(3,4)20(27)13-17-29(21,30)7/h9,15,20-22,33H,10-14,16-19H2,1-8H3/b15-9+/t20?,21?,22?,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
YNBARDOKBDNAHR-SJXDOMNPSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.376927174139325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aR,3bR,9aR)-1-[(3E)-5-hydroxy-5-methylhex-3-enoyl]-1,3a,3b,6,6,9a-hexamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one

> <JCHEM_LOGP>
6.793632794666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.859897492669948

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.983312441798349

> <JCHEM_PKA_STRONGEST_BASIC>
-1.547879888719856

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
135.7074

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aR,3bR,9aR)-1-[(3E)-5-hydroxy-5-methylhex-3-enoyl]-1,3a,3b,6,6,9a-hexamethyl-decahydro-2H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333109 (Officinalisoid D)
Download
PDB for NP0333109 (Officinalisoid D)
HEADER    PROTEIN                                 21-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-23         0                                  
HETATM    1  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.509   2.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.874   2.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.697  -1.787   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.503  -0.859   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.277   0.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.143  -0.522   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.369   0.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.789  -0.185   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.209  -0.780   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.384   1.235   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.194  -1.605   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.308  -2.387   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   16                                             
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   22                                                            
CONECT   31    7    2   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

Download
3D PDB for NP0333109 (Officinalisoid D)
Download
SMILES for NP0333109 (Officinalisoid D)
CC(C)(O)\C=C\CC(=O)[C@@]1(C)CC[C@]2(C)C1CCC1[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@@]21C
Download
INCHI for NP0333109 (Officinalisoid D)
InChI=1S/C30H48O3/c1-25(2,33)15-9-10-24(32)28(6)18-19-30(8)22(28)12-11-21-27(5)16-14-23(31)26(3,4)20(27)13-17-29(21,30)7/h9,15,20-22,33H,10-14,16-19H2,1-8H3/b15-9+/t20?,21?,22?,27-,28-,29+,30+/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC30H48O3
Average Mass456.7110 Da
Monoisotopic Mass456.36035 Da
IUPAC Name(1S,3aR,3bR,9aR)-1-[(3E)-5-hydroxy-5-methylhex-3-enoyl]-1,3a,3b,6,6,9a-hexamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one
Traditional Name(1S,3aR,3bR,9aR)-1-[(3E)-5-hydroxy-5-methylhex-3-enoyl]-1,3a,3b,6,6,9a-hexamethyl-decahydro-2H-cyclopenta[a]phenanthren-7-one
CAS Registry NumberNot Available
SMILES
CC(C)(O)\C=C\CC(=O)[C@@]1(C)CC[C@]2(C)C1CCC1[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@@]21C
InChI Identifier
InChI=1S/C30H48O3/c1-25(2,33)15-9-10-24(32)28(6)18-19-30(8)22(28)12-11-21-27(5)16-14-23(31)26(3,4)20(27)13-17-29(21,30)7/h9,15,20-22,33H,10-14,16-19H2,1-8H3/b15-9+/t20?,21?,22?,27-,28-,29+,30+/m0/s1
InChI KeyYNBARDOKBDNAHR-SJXDOMNPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600, CDCl3, simulated)jindongzhongkm@163.comKunming University of Science and Technologyjindongzhong2024-05-09View Spectrum
Species
Species of Origin
Species NameSourceReference
officinalis
      Not 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
logP6.79ChemAxon
pKa (Strongest Acidic)15.98ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity135.71 m³·mol⁻¹ChemAxon
Polarizability55.38 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Yang JY, Guo CS, Su L, Xu CX, Li RT, Zhong JD: Four undescribed triterpenes from the aerial parts of Verbena officinalis. Fitoterapia. 2023 Oct;170:105670. doi: 10.1016/j.fitote.2023.105670. Epub 2023  Sep 9. [PubMed:37690598  ]