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Showing NP-Card for 3beta-12,21-Baccharadien-3-ol (NP0049722)

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Record Information
Version2.0
Created at2022-03-17 21:17:02 UTC
Updated at2022-03-17 21:17:02 UTC
NP-MRD IDNP0049722
Secondary Accession NumbersNone
Natural Product Identification
Common Name3beta-12,21-Baccharadien-3-ol
Description3Beta-12,21-Baccharadien-3-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3Beta-12,21-Baccharadien-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3beta-12,21-Baccharadien-3-ol has been detected, but not quantified in, pulses and soy beans. This could make 3beta-12,21-baccharadien-3-ol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049722 (3beta-12,21-Baccharadien-3-ol)


  Mrv0541 05061312072D          

 31 34  0  0  0  0            999 V2000
    6.9536    2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  2  0  0  0  0
 22 11  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  7  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
Download

3D MOL for NP0049722 (3beta-12,21-Baccharadien-3-ol)

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3D SDF for NP0049722 (3beta-12,21-Baccharadien-3-ol)

  Mrv0541 05061312072D          

 31 34  0  0  0  0            999 V2000
    6.9536    2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  2  0  0  0  0
 22 11  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  7  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-29(7)22(20-27)11-12-24-28(6)16-14-25(31)26(3,4)23(28)13-17-30(24,29)8/h10-11,23-25,31H,9,12-20H2,1-8H3

> <INCHI_KEY>
PLCSXUZKJJNYDO-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.982844763978775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
7.763358369333333

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716127

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.73779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0049722 (3beta-12,21-Baccharadien-3-ol)
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PDB for NP0049722 (3beta-12,21-Baccharadien-3-ol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.980   3.752   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.935   5.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.536  -3.617   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.556  -3.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.977   3.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.216   1.415   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.787  -0.892   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.475   1.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.958   3.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.474   2.838   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.450   2.957   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.117   2.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.120  -2.434   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.882  -0.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.969   1.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.549   0.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.454  -1.663   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.453   0.650   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.120  -0.122   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.117   2.959   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.463   4.018   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.784   2.188   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.214  -1.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.118   0.646   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.881  -1.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.547  -2.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.452   2.190   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.215  -0.125   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.785   0.648   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.452  -0.123   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.214  -2.438   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   15                                                       
CONECT   10    9   21                                                       
CONECT   11   12   22                                                       
CONECT   12   11   24                                                       
CONECT   13   17   23                                                       
CONECT   14   16   25                                                       
CONECT   15    9   27                                                       
CONECT   16   14   28                                                       
CONECT   17   13   30                                                       
CONECT   18   19   27                                                       
CONECT   19   18   29                                                       
CONECT   20   22   27                                                       
CONECT   21    1    2   10                                                  
CONECT   22   11   20   29                                                  
CONECT   23   13   26   28                                                  
CONECT   24   12   28   30                                                  
CONECT   25   14   26   31                                                  
CONECT   26    3    4   23   25                                             
CONECT   27    5   15   18   20                                             
CONECT   28    6   16   23   24                                             
CONECT   29    7   19   22   30                                             
CONECT   30    8   17   24   29                                             
CONECT   31   25                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

Download
3D PDB for NP0049722 (3beta-12,21-Baccharadien-3-ol)
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SMILES for NP0049722 (3beta-12,21-Baccharadien-3-ol)
CC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C
Download
INCHI for NP0049722 (3beta-12,21-Baccharadien-3-ol)
InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-29(7)22(20-27)11-12-24-28(6)16-14-25(31)26(3,4)23(28)13-17-30(24,29)8/h10-11,23-25,31H,9,12-20H2,1-8H3
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View in JSmol
Synonyms
ValueSource
3b-12,21-Baccharadien-3-olGenerator
3Β-12,21-baccharadien-3-olGenerator
Chemical FormulaC30H50O
Average Mass426.7174 Da
Monoisotopic Mass426.38617 Da
IUPAC Name1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
Traditional Name1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-ol
CAS Registry Number160598-94-7
SMILES
CC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C
InChI Identifier
InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-29(7)22(20-27)11-12-24-28(6)16-14-25(31)26(3,4)23(28)13-17-30(24,29)8/h10-11,23-25,31H,9,12-20H2,1-8H3
InChI KeyPLCSXUZKJJNYDO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glycine maxFooDB
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
logP8.37ALOGPS
logP7.76ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity134.74 m³·mol⁻¹ChemAxon
Polarizability54.98 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040777  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020593  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752934  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References