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Showing NP-Card for Multiflorenol (NP0048588)

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Record Information
Version2.0
Created at2022-03-17 20:58:50 UTC
Updated at2022-03-17 20:58:50 UTC
NP-MRD IDNP0048588
Secondary Accession NumbersNone
Natural Product Identification
Common NameMultiflorenol
DescriptionMultiflorenol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Multiflorenol is found in Arabidopsis thaliana, Benincasa hispida, Bosistoa medicinalis, Bryonia dioica, Calotropis procera, Ixeris chinensis, Picris hieracioides and Suregada multiflora. Multiflorenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048588 (Multiflorenol)


  Mrv0541 02241218082D          

 31 35  0  0  0  0            999 V2000
    0.0397   -3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -2.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -3.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    3.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    3.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    2.6280    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  5  1  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  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 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  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 NP0048588 (Multiflorenol)

Download
3D SDF for NP0048588 (Multiflorenol)

  Mrv0541 02241218082D          

 31 35  0  0  0  0            999 V2000
    0.0397   -3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -2.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -3.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    3.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    3.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    2.6280    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  5  1  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  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 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  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>
NP0048588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1

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

> <INCHI_KEY>
ZDFUASMRJUVZJP-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.23809023308494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6b,8a,11,11,12b,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>
7.53

> <JCHEM_LOGP>
7.403140834333334

> <ALOGPS_LOGS>
-6.77

> <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>
131.9073

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.22e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0048588 (Multiflorenol)
Download
PDB for NP0048588 (Multiflorenol)
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       0.074  -6.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.132  -5.963   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.434  -4.453   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.793  -5.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.641  -3.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.491  -2.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.283  -1.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.793  -0.830   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.132   3.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.491   2.792   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.491   1.283   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.283   0.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.074   1.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.283   0.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.283  -1.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.074  -2.037   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.584  -2.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.077  -3.698   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.434  -4.302   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.037  -7.321   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.434  -5.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.944  -5.661   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.735   2.340   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.226   2.641   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.434   3.698   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.434   5.208   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.077   5.812   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.074   7.321   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.037   6.567   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.434   5.056   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.944   4.906   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5   18                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12   16                                             
CONECT    8    7                                                            
CONECT    9   10   24   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   18                                             
CONECT   17   16                                                            
CONECT   18    3   16   19                                                  
CONECT   19   18   21                                                       
CONECT   20   21                                                            
CONECT   21    1   19   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    9   13   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    9   27   29   31                                             
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

Download
3D PDB for NP0048588 (Multiflorenol)
Download
SMILES for NP0048588 (Multiflorenol)
CC1(C)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1
Download
INCHI for NP0048588 (Multiflorenol)
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H50O
Average Mass426.7174 Da
Monoisotopic Mass426.38617 Da
IUPAC Name4,4,6b,8a,11,11,12b,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,11,11,12b,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CAS Registry Number2270-62-4
SMILES
CC1(C)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1
InChI Identifier
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3
InChI KeyZDFUASMRJUVZJP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arabidopsis thalianaLOTUS Database
Benincasa hispidaLOTUS Database
Bosistoa medicinalisLOTUS Database
Bryonia dioicaLOTUS Database
Calotropis proceraLOTUS Database
Cucumis meloFooDB
Ixeris chinensisLOTUS Database
Momordica charantiaFooDB
Picris hieracioidesLOTUS Database
Suregada multifloraLOTUS 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 Descriptors
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
logP7.53ALOGPS
logP7.4ChemAxon
logS-6.8ALOGPS
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
Refractivity131.91 m³·mol⁻¹ChemAxon
Polarizability54.24 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 IDFDB015697  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12312989  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available