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Showing NP-Card for Bauerenol (NP0048294)

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Record Information
Version2.0
Created at2022-03-17 20:54:10 UTC
Updated at2022-03-17 20:54:10 UTC
NP-MRD IDNP0048294
Secondary Accession NumbersNone
Natural Product Identification
Common NameBauerenol
DescriptionBauerenol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Bauerenol is found in Acronychia baueri Schott., Adansonia digitata , Arabidopsis thaliana, Ardisia elliptica, Ardisia japonica , Ardisia solanacea , Artemisia annua, Bosistoa brassii, Cichorium spinosum, Diospyros ebenum , Diospyros kirkii, Diospyros melanoxylon , Diospyros mespiliformis , Diospyros sylvatica, Ehretia microphylla Lamk.(Carmosa retusa(Vahl.)Masam.), Ehretia monopyrena, Euphorbia macroclada, Ilex aquifolium, Ixeris chinensis, Jacobaea arnautorum, Kopsia arborea, Picris hieracioides, Psychotria adenophylla , Raulinoa echinata, Senecio nemorensis, Suregada multiflora and Symphoricarpos albus. Bauerenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048294 (Bauerenol)


  Mrv0541 02241218002D          

 31 35  0  0  0  0            999 V2000
    2.4889   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  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
 23 24  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
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for NP0048294 (Bauerenol)

Download
3D SDF for NP0048294 (Bauerenol)

  Mrv0541 02241218002D          

 31 35  0  0  0  0            999 V2000
    2.4889   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  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
 23 24  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
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3

> <INCHI_KEY>
TZVDWGXUGGUMCE-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.040913044203265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
7.3901128106666665

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.554178983383924

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068021126678707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.98079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0048294 (Bauerenol)
Download
PDB for NP0048294 (Bauerenol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.646  -0.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334  -1.637   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.073  -0.953   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.265  -2.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.209  -2.711   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.910  -3.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.323  -3.042   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.646  -1.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.656  -0.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.525   0.799   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.820   1.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.280   0.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.694   2.052   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.587   1.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.598   2.837   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.575   3.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.033   4.966   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.907   3.500   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.209   2.621   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.163   1.281   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.889   0.415   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.191  -0.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.393   0.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.083  -1.248   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.423  -0.689   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.774  -1.153   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.779  -2.698   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.209  -3.283   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.474  -4.794   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.477  -3.575   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.698  -4.966   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   12                                             
CONECT    4    3                                                            
CONECT    5    6   24   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    3   11   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   15   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    1   14   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    5    9   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    5   27   29   31                                             
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

Download
3D PDB for NP0048294 (Bauerenol)
Download
SMILES for NP0048294 (Bauerenol)
CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C
Download
INCHI for NP0048294 (Bauerenol)
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H50O
Average Mass426.7174 Da
Monoisotopic Mass426.38617 Da
IUPAC Name4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
Traditional Name4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
CAS Registry Number6466-94-0
SMILES
CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C
InChI Identifier
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3
InChI KeyTZVDWGXUGGUMCE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acronychia baueri Schott.Plant
Adansonia digitataPlant
Arabidopsis thalianaLOTUS Database
Ardisia ellipticaLOTUS Database
Ardisia japonicaPlant
Ardisia solanaceaPlant
Artemisia annuaLOTUS Database
Bosistoa brassiiLOTUS Database
Cichorium spinosumLOTUS Database
Diospyros ebenumPlant
Diospyros kirkiiPlant
Diospyros melanoxylonPlant
Diospyros mespiliformisPlant
Diospyros sylvaticaPlant
Ehretia microphylla Lamk.(Carmosa retusa(Vahl.)Masam.)Plant
Ehretia monopyrenaLOTUS Database
Euphorbia macrocladaLOTUS Database
Ficus caricaFooDB
Ilex aquifoliumLOTUS Database
Ixeris chinensisLOTUS Database
Jacobaea arnautorumLOTUS Database
Kopsia arboreaLOTUS Database
Picris hieracioidesLOTUS Database
Psychotria adenophyllaPlant
Raulinoa echinataLOTUS Database
Senecio nemorensisLOTUS Database
Suregada multifloraLOTUS Database
Symphoricarpos albusLOTUS Database
Chemical Taxonomy
Description 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 alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP6.86ALOGPS
logP7.39ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)19.55ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity131.98 m³·mol⁻¹ChemAxon
Polarizability54.04 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014425  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound287684  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available