Np mrd loader

Showing NP-Card for Heliantriol B1 (NP0336345)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 05:49:15 UTC
Updated at2024-09-11 05:49:16 UTC
NP-MRD IDNP0336345
Secondary Accession NumbersNone
Natural Product Identification
Common NameHeliantriol B1
DescriptionHeliantriol B1 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 Heliantriol B1.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336345 (Heliantriol B1)


  Mrv2104 05262308212D          

 34 38  0  0  0  0            999 V2000
   -2.4345   -6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -7.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4345   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -6.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0056   -6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -6.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2911   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -5.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -6.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4234   -5.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1378   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -6.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8523   -5.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8523   -4.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -4.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5668   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -9.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -8.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -7.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -8.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -6.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -3.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -4.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -6.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -5.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -4.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 13 27  1  6  0  0  0
  3 28  1  1  0  0  0
 17 29  1  1  0  0  0
 19 30  2  0  0  0  0
 20 31  1  6  0  0  0
 18 32  1  1  0  0  0
 32 33  1  0  0  0  0
 14 34  1  1  0  0  0
M  END
Download

3D MOL for NP0336345 (Heliantriol B1)

Download
3D SDF for NP0336345 (Heliantriol B1)

  Mrv2104 05262308212D          

 34 38  0  0  0  0            999 V2000
   -2.4345   -6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -7.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4345   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -6.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0056   -6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -6.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2911   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -5.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -6.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4234   -5.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1378   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -6.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8523   -5.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8523   -4.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -4.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5668   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -9.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -8.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -7.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -8.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -6.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -3.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -4.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -6.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -5.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -4.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 13 27  1  6  0  0  0
  3 28  1  1  0  0  0
 17 29  1  1  0  0  0
 19 30  2  0  0  0  0
 20 31  1  6  0  0  0
 18 32  1  1  0  0  0
 32 33  1  0  0  0  0
 14 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0336345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CCC(=C)[C@@H](C)C21

> <INCHI_IDENTIFIER>
InChI=1/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/s2

> <INCHI_KEY>
JLWXUZXYUMVXPU-PFQCBVEANA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.924041240372574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-docosahydropicene-3,8-diol

> <JCHEM_LOGP>
4.936464257333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.255685353882342

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.463340920868248

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362688

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.1985

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-hexadecahydropicene-3,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336345 (Heliantriol B1)
Download
PDB for NP0336345 (Heliantriol B1)
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      -4.544 -12.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.878 -12.973   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.878 -14.513   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.544 -15.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.211 -14.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.211 -12.973   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.877 -12.203   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.877 -15.283   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.543 -14.513   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.543 -12.973   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.543  -9.893   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.877 -10.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.790 -12.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.790 -10.663   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.124  -9.893   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.124 -12.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.458 -12.203   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.458 -10.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.458  -7.583   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.124  -8.353   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.791  -9.893   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.791  -8.353   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.544 -16.823   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.878 -16.053   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.211 -11.433   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.543 -11.433   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.790 -13.743   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.212 -15.283   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.791 -12.973   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.458  -6.043   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.790  -7.583   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.791 -11.433   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.125 -10.663   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       0.790  -9.123   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   25                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   26                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   27                                             
CONECT   14   11   15   13   34                                             
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   21   15   32                                             
CONECT   19   20   22   30                                                  
CONECT   20   15   19   31                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26   10                                                            
CONECT   27   13                                                            
CONECT   28    3                                                            
CONECT   29   17                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   18   33                                                       
CONECT   33   32                                                            
CONECT   34   14                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

Download
3D PDB for NP0336345 (Heliantriol B1)
Download
SMILES for NP0336345 (Heliantriol B1)
[H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CCC(=C)[C@@H](C)C21
Download
INCHI for NP0336345 (Heliantriol B1)
InChI=1/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/s2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC30H50O3
Average Mass458.7270 Da
Monoisotopic Mass458.37600 Da
IUPAC Name(3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-docosahydropicene-3,8-diol
Traditional Name(3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-hexadecahydropicene-3,8-diol
CAS Registry NumberNot Available
SMILES
[H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CCC(=C)[C@@H](C)C21
InChI Identifier
InChI=1/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/s2
InChI KeyJLWXUZXYUMVXPU-PFQCBVEANA-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
    • 

  • 12-alpha-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 12-hydroxysteroid
    • 

  • Steroid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • 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
logP4.94ChemAxon
pKa (Strongest Acidic)14.46ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity134.2 m³·mol⁻¹ChemAxon
Polarizability55.92 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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