NP-MRD: Showing NP-Card for 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid (NP0336091)

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Record Information

Version

2.0

Created at

2024-09-11 04:41:56 UTC

Updated at

2024-09-11 04:41:56 UTC

NP-MRD ID

NP0336091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid

Description

Based on a literature review very few articles have been published on 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307142D          

 47 52  0  0  0  0            999 V2000
    1.0710   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.7150    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 47  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
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 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 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
 26 34  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
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END


  Mrv2104 05262307142D          

 47 52  0  0  0  0            999 V2000
    1.0710   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.7150    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 47  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
 26 34  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
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

> <INCHI_KEY>
LOYUSEWSBJOCNL-GXDHUFHONA-N

> <FORMULA>
C40H56O7

> <MOLECULAR_WEIGHT>
648.881

> <EXACT_MASS>
648.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.81009667369887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-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

> <JCHEM_LOGP>
8.079555933333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.867724703473773

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744122154761427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1748220896894304

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
183.07129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.999  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.669  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.670   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.670   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.003   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.003   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.670   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.670   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.001   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.669   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.334   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.999   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.999   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.667   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.667  -1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.999  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.999   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.323  -3.488   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.667  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.658  -3.488   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.003   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.003   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.337   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.334  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.669  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.334   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.001  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.336  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.668  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.003  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.003  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.668  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.336  -3.850   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.337  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.668  -6.160   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.003  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.439  -1.335   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   47                                             
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   34                                                       
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   26   35   36                                                  
CONECT   35   34   37                                                       
CONECT   36   34                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42                                                       
CONECT   44   41                                                            
CONECT   45   42   46                                                       
CONECT   46   45                                                            
CONECT   47    4                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
3a-O-trans-Feruloyl-2a-hydroxy-12-ursen-28-Oate	Generator
3a-O-trans-Feruloyl-2a-hydroxy-12-ursen-28-Oic acid	Generator
3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-Oate	Generator
3Α-O-trans-feruloyl-2α-hydroxy-12-ursen-28-Oate	Generator
3Α-O-trans-feruloyl-2α-hydroxy-12-ursen-28-Oic acid	Generator

Chemical Formula

C₄₀H₅₆O₇

Average Mass

648.8810 Da

Monoisotopic Mass

648.40260 Da

IUPAC Name

11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-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

11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=CC=C1O

InChI Identifier

InChI=1/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

InChI Key

LOYUSEWSBJOCNL-GXDHUFHONA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	8.08	ChemAxon
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.07 m³·mol⁻¹	ChemAxon
Polarizability	74.81 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid (NP0336091)

MOL for NP0336091 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

3D MOL for NP0336091 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

3D SDF for NP0336091 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

3D-SDF for NP0336091 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

PDB for NP0336091 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

3D PDB for NP0336091 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

SMILES for NP0336091 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

INCHI for NP0336091 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

Structure for NP0336091 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)

3D Structure for NP0336091 (3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid)