NP-MRD: Showing NP-Card for Corosolic acid (NP0048152)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 20:51:56 UTC

Updated at

2022-03-17 20:51:56 UTC

NP-MRD ID

NP0048152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Corosolic acid

Description

Corosolic acid, also known as corosolate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Corosolic acid is found in Actinidia chinensis, Actinidia polygama, Actinidia valvata, Baccharis dracunculifolia, Callicarpa pentandra, Careya arborea, Centella asiatica , Chaenomeles sinensis, Chaenomeles sinensis KOEHNE , Chamaenerion angustifolium, Corchorus capsularis, Crataegus pinnatifida, Cunila lythrifolia, Cydonia oblonga, Dipterocarpus hispidus, Dracocephalum kotschyi , Enkianthus cernuus, Eucalyptus occidentalis, Eucalyptus tereticornis , Euscaphis japonica, Gentiana dahurica, Geum japonicum, Isodon henryi, Isodon loxothyrsus, Juglans regia, Lagerstroemia speciosa, Leptospermum scoparium, Dolichandra unguis-cati, Melaleuca leucadendra, Melaleuca leucadendron , Monochaetum vulcanicum, Myrtus communis, Relhania calycina, Perilla frutescens, Perilla frutescens (L.) Britton var.japonica Hara , Photinia serratifolia, Planchonella duclitan, Dasiphora fruticosa, Prunella vulgaris, Prunus africana, Prunus dulcis, Prunus serrulata, Prunus serrulate var. spontanea, Prunus zippeliana, Pyracantha coccinea, Rosa davurica, Rosa laevigata, Rubus alceaefolius, Salvia canariensis, Salvia miltiorrhiza, Salvia trijuga, Salvia virgata, Shorea robusta, Styrax camporum, Symplocos lancifolia, Symplocos paniculata, Terminalia chebula, Ternstroemia gymnanthera, Tripterygium wilfordii, Ugni molinae, Viburnum erubescens, Vitex agnus-castus and Vitex altissima. Corosolic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241215492D          

 34 38  0  0  0  0            999 V2000
   -1.4300   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.6369    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
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  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 17  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
 17 18  2  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END


  Mrv0541 02241215492D          

 34 38  0  0  0  0            999 V2000
   -1.4300   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.6369    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
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  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 17  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
 17 18  2  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)

> <INCHI_KEY>
HFGSQOYIOKBQOW-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.930805674041736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.506901802666668

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693563966

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125421374318

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1598164618201263

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.05949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
corosolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      -2.669  -3.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.335  -4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   5.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.334   2.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.334   1.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   0.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -1.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.332  -0.951   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.332  -2.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.332   3.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   2.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.332   0.589   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.335   0.589   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.335  -0.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.669  -1.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.669  -0.181   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -0.951   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.336  -1.721   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.336  -3.261   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668  -4.031   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.668  -0.951   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.992  -5.209   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -4.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.011  -5.209   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.334  -1.721   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.334  -0.181   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.668   0.589   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.770  -3.056   0.000  0.00  0.00           C+0
CONECT    1    2   21   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   12   20   34                                             
CONECT    5    6                                                            
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16   32                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13   17                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    6   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21    1   20   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   29                                                            
CONECT   29    1   25   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    9   31   33                                                  
CONECT   33   32                                                            
CONECT   34    4                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
Corosolate	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.6997 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

corosolic acid

CAS Registry Number

4547-24-4

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)

InChI Key

HFGSQOYIOKBQOW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinidia chinensis	LOTUS Database	35616633
Actinidia polygama	LOTUS Database	35616633
Actinidia valvata	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Callicarpa pentandra	LOTUS Database	35616633
Careya arborea	LOTUS Database	35616633
Centella asiatica	Plant	KNApSAcK
Chaenomeles sinensis	LOTUS Database	35616633
Chaenomeles sinensis KOEHNE	Plant	KNApSAcK
Chamerion angustifolium	-	KNApSAcK
Corchorus capsularis	LOTUS Database	35616633
Crataegus pinnatifida	LOTUS Database	35616633
Cunila lythrifolia	LOTUS Database	35616633
Cydonia oblonga	LOTUS Database	35616633
Dipterocarpus hispidus	LOTUS Database	35616633
Dracocephalum kotschyi	Plant	KNApSAcK
Enkianthus cernuus	LOTUS Database	35616633
Eriobotrya japonica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Eucalyptus occidentalis	LOTUS Database	35616633
Eucalyptus tereticornis	Plant	KNApSAcK
Euscaphis japonica	LOTUS Database	35616633
Gentiana dahurica	LOTUS Database	35616633
Geum japonicum	LOTUS Database	35616633
Isodon henryi	LOTUS Database	35616633
Isodon loxothyrsus	LOTUS Database	35616633
Juglans regia	LOTUS Database	35616633
Lagerstroemia speciosa	LOTUS Database	35616633
Leptospermum scoparium	LOTUS Database	35616633
Macfadyena unguis-cati	LOTUS Database	35616633
Melaleuca leucadendra	LOTUS Database	35616633
Melaleuca leucadendron	Plant	KNApSAcK
Monochaetum vulcanicum	Plant	KNApSAcK
Myrtus communis	LOTUS Database	35616633
Oedera calycina	LOTUS Database	35616633
Olea europaea	FooDB	KNAPSACK
Perilla frutescens	LOTUS Database	35616633
Perilla frutescens (L.) Britton var.japonica Hara	Plant	KNApSAcK
Photinia serratifolia	LOTUS Database	35616633
Planchonella duclitan	LOTUS Database	35616633
Potentilla fruticosa	LOTUS Database	35616633
Prunella vulgaris	LOTUS Database	35616633
Prunus africana	LOTUS Database	35616633
Prunus dulcis	LOTUS Database	35616633
Prunus serrulata	LOTUS Database	35616633
Prunus serrulate var. spontanea	Plant	KNApSAcK
Prunus zippeliana	LOTUS Database	35616633
Psidium guajava	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pyracantha coccinea	LOTUS Database	35616633
Rosa davurica	LOTUS Database	35616633
Rosa laevigata	LOTUS Database	35616633
Rubus alceaefolius	Plant	KNApSAcK
Salvia canariensis	LOTUS Database	35616633
Salvia miltiorrhiza	LOTUS Database	35616633
Salvia trijuga	Plant	KNApSAcK
Salvia virgata	LOTUS Database	35616633
Shorea robusta	LOTUS Database	35616633
Styrax camporum	LOTUS Database	35616633
Symplocos lancifolia	LOTUS Database	35616633
Symplocos paniculata	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Ternstroemia gymnanthera	Plant	KNApSAcK
Tripterygium wilfordii	LOTUS Database	35616633
Ugni molinae	LOTUS Database	35616633
Viburnum erubescens	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Vitex altissima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.49	ALOGPS
logP	5.51	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	135.06 m³·mol⁻¹	ChemAxon
Polarizability	55.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013735

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Corosolic acid

METLIN ID

Not Available

PubChem Compound

15917996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Corosolic acid (NP0048152)

MOL for NP0048152 (Corosolic acid)

3D MOL for NP0048152 (Corosolic acid)

3D SDF for NP0048152 (Corosolic acid)

3D-SDF for NP0048152 (Corosolic acid)

PDB for NP0048152 (Corosolic acid)

3D PDB for NP0048152 (Corosolic acid)

SMILES for NP0048152 (Corosolic acid)

INCHI for NP0048152 (Corosolic acid)

Structure for NP0048152 (Corosolic acid)

3D Structure for NP0048152 (Corosolic acid)