NP-MRD: Showing NP-Card for Pomolic acid (NP0048153)

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Record Information

Version

2.0

Created at

2022-03-17 20:51:57 UTC

Updated at

2022-03-17 20:51:57 UTC

NP-MRD ID

NP0048153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pomolic acid

Description

Pomolic acid, also known as pomolate or benthamic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Pomolic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Pomolic acid is found, on average, in the highest concentration within common sages. Pomolic acid has also been detected, but not quantified in, several different foods, such as pomes, spearmints, apples, lemon balms, and olives. Pomolic acid is found in Acaena pinnatifida, Agrimonia pilosa, Anaphalis margaritacea, Anaphalis sinica, Berberis koreana, Boehmeria frutescens, Callicarpa pentandra, Cecropia pachystachya, Centella asiatica , Chaenomeles japonica , Chaenomeles speciosa, Chrysobalanus icaco, Coleus aromaticus , Conandron ramondioides Sieb.et Zucc. , Cordia multispicata , Couepia ulei, Coussarea macrophylla, Cyclolepis genistoides, Cydonia oblonga, Debregeasia salicifolia, Desfontainia spinosa, Diospyros melanoxylon, Duchesnea indica , Euscaphis japonica, Fridericia triplinervia, Hedyotis lawsoniae, Hippophae rhamnoides, Ilex asprella, Ilex pubescens , Incarvillea arguta, Isodon scoparius, Lantana camara , Lantana montevidensis, Lantana strigocamara, Leucosceptrum stellipilum, Pyrus malus L. , Mandevilla martiana, Markhamia tomentosa, Morinda citrifolia, Musanga cecropioides, Myrianthus libericus, Myrianthus serratus, Nauclea orientalis, Ocimum basilicum, Relhania calycina, Oreocnide frutescens, Perilla frutescens, Perilla frutescens (L.) Britton var.japonica Hara , Picramnia sellowii, Pimpinella saxifraga, Planchonella duclitan, Rosa bella, Rosa davurica, Rosa woodsii, Rubus irenaeus, Salvia trijuga, Sanguisorba officinalis , Scutellaria lateriflora, Shorea robusta, Stereospermum acuminatissimum, Syzygium buxifolium, Trogopterus xanthipes , Varronia multispicata and Weigela subsessilis. This could make pomolic acid a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241215432D          

 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
    1.1468    2.3286    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
    0.6160    1.4101    0.0000 O   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
   -1.4300   -0.9219    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
   -0.7150    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
    0.7136    0.3155    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
    2.1436    0.3155    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
    2.8573    1.5531    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
    2.1436    2.7906    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
   -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
   -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  9  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 10  1  0  0  0  0
  4 22  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 14  1  0  0  0  0
  6 18  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 26 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 02241215432D          

 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
    1.1468    2.3286    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
    0.6160    1.4101    0.0000 O   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
   -1.4300   -0.9219    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
   -0.7150    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
    0.7136    0.3155    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
    2.1436    0.3155    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
    2.8573    1.5531    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
    2.1436    2.7906    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
   -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
   -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  9  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 10  1  0  0  0  0
  4 22  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 14  1  0  0  0  0
  6 18  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 26 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>
NP0048153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O

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

> <INCHI_KEY>
ZZTYPLSBNNGEIS-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.50479754324574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10-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>
5.90

> <JCHEM_LOGP>
5.344551914666668

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485549839360118

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643418819915702

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351233211985284

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.3031

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic 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       2.141   4.347   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   2.899   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.150   2.632   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.669  -0.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.669  -1.721   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.335  -0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.335   0.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.332   0.589   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   0.589   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.334   1.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.334   2.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   5.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -1.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.332  -0.951   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.332  -2.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -0.951   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.336  -1.721   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.336  -3.261   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668  -4.031   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    9   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   10   22   34                                             
CONECT    5    6                                                            
CONECT    6    5    7   14   18                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10   24                                             
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14    6   13   15                                                  
CONECT   15   14   16   20   32                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    6   17   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22                                                       
CONECT   22    4   13   21   23                                             
CONECT   23   22                                                            
CONECT   24    9   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1   26   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   15   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
Pomolate	Generator
Benthamic acid	HMDB
Randialic acid a	HMDB
1,10-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-carboxylate	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.6997 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

1,10-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

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

CAS Registry Number

13849-91-7

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O

InChI Identifier

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

InChI Key

ZZTYPLSBNNGEIS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acaena pinnatifida	LOTUS Database	35616633
Agrimonia pilosa	LOTUS Database	35616633
Anaphalis margaritacea	LOTUS Database	35616633
Anaphalis sinica	LOTUS Database	35616633
Berberis koreana	LOTUS Database	35616633
Boehmeria frutescens	LOTUS Database	35616633
Callicarpa pentandra	LOTUS Database	35616633
Cecropia pachystachya	LOTUS Database	35616633
Centella asiatica	Plant	KNApSAcK
Chaenomeles japonica	Plant	KNApSAcK
Chaenomeles speciosa	LOTUS Database	35616633
Chrysobalanus icaco	LOTUS Database	35616633
Coleus aromaticus	Plant	KNApSAcK
Conandron ramondioides Sieb.et Zucc.	Plant	KNApSAcK
Cordia multispicata	Plant	KNApSAcK
Couepia ulei	LOTUS Database	35616633
Coussarea macrophylla	LOTUS Database	35616633
Cyclolepis genistoides	LOTUS Database	35616633
Cydonia oblonga	LOTUS Database	35616633
Debregeasia salicifolia	LOTUS Database	35616633
Desfontainia spinosa	LOTUS Database	35616633
Diospyros kaki	FooDB	KNAPSACK
Diospyros melanoxylon	LOTUS Database	35616633
Duchesnea indica	Plant	KNApSAcK
Euscaphis japonica	LOTUS Database	35616633
Fridericia triplinervia	LOTUS Database	35616633
Hedyotis lawsoniae	LOTUS Database	35616633
Hippophae rhamnoides	LOTUS Database	35616633
Ilex asprella	Plant	KNApSAcK
Ilex pubescens	Plant	KNApSAcK
Incarvillea arguta	LOTUS Database	35616633
Isodon scoparius	LOTUS Database	35616633
Lantana camara	Plant	KNApSAcK
Lantana montevidensis	LOTUS Database	35616633
Lantana strigocamara	LOTUS Database	35616633
Leucosceptrum stellipilum	LOTUS Database	35616633
Malus domestica	Plant	KNApSAcK
Malus pumila	FooDB	16448186
Mandevilla martiana	LOTUS Database	35616633
Markhamia tomentosa	LOTUS Database	35616633
Melissa officinalis L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mentha spicata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Morinda citrifolia	LOTUS Database	35616633
Musanga cecropioides	LOTUS Database	35616633
Myrianthus libericus	LOTUS Database	35616633
Myrianthus serratus	LOTUS Database	35616633
Nauclea orientalis	LOTUS Database	35616633
Ocimum basilicum	LOTUS Database	35616633
Oedera calycina	LOTUS Database	35616633
Olea europaea	FooDB	KNAPSACK
Oreocnide frutescens	LOTUS Database	35616633
Perilla frutescens	LOTUS Database	35616633
Perilla frutescens (L.) Britton var.japonica Hara	Plant	KNApSAcK
Picramnia sellowii	LOTUS Database	35616633
Pimpinella saxifraga	LOTUS Database	35616633
Planchonella duclitan	LOTUS Database	35616633
Rosa bella	LOTUS Database	35616633
Rosa davurica	LOTUS Database	35616633
Rosa woodsii	LOTUS Database	35616633
Rubus irenaeus	LOTUS Database	35616633
Salvia officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia trijuga	Plant	KNApSAcK
Sanguisorba officinalis	Plant	KNApSAcK
Scutellaria lateriflora	LOTUS Database	35616633
Shorea robusta	LOTUS Database	35616633
Stereospermum acuminatissimum	LOTUS Database	35616633
Syzygium buxifolium	Plant	KNApSAcK
Trogopterus xanthipes	-	KNApSAcK
Varronia multispicata	LOTUS Database	35616633
Weigela subsessilis	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
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
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	5.9	ALOGPS
logP	5.34	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-0.84	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	135.3 m³·mol⁻¹	ChemAxon
Polarizability	55.5 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

HMDB0035106

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013736

KNApSAcK ID

C00031074

Chemspider ID

3063683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3838010

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pomolic acid (NP0048153)

MOL for NP0048153 (Pomolic acid)

3D MOL for NP0048153 (Pomolic acid)

3D SDF for NP0048153 (Pomolic acid)

3D-SDF for NP0048153 (Pomolic acid)

PDB for NP0048153 (Pomolic acid)

3D PDB for NP0048153 (Pomolic acid)

SMILES for NP0048153 (Pomolic acid)

INCHI for NP0048153 (Pomolic acid)

Structure for NP0048153 (Pomolic acid)

3D Structure for NP0048153 (Pomolic acid)