NP-MRD: Showing NP-Card for Oleanolic acid 3-acetate (NP0046998)

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Record Information

Version

2.0

Created at

2022-03-17 20:32:56 UTC

Updated at

2022-03-17 20:32:56 UTC

NP-MRD ID

NP0046998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oleanolic acid 3-acetate

Description

Oleanolic acid 3-acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Oleanolic acid 3-acetate is found in Akebia lagerocemora, Akebia quinata , Akebia trifoliata , Alchornea laxiflora, Anaphalis sinica, Pulsatilla chinensis , Asclepias curassavica, Betula alnoides, Betula davurica, Betula ermanii, Betula maximowicziana, Betula platyphylla, Calendula officinalis, Cistus monspeliensis, Cleidion spiciflorum (Burm. f.) Merr. , Clerodendrum indicum, Croton ciliatoglandulifer, Dalbergia barretoana, Dalbergia odorifera , Diospyros argentea, Diospyros eriantha, Diospyros lotus , Diospyros maritima, Dryobalanops aromatica , Drypetes molunduana Pax and Hoffm, Eucalyptus camaldulensis, Euptelea polyandra, Eysenhardtia platycarpa, Guazuma ulmifolia, Helichrysum forskahlii , Ilex rotunda, Lantana camara, Ligustrum lucidum , Lippia origanoides, Lippia sidoides, Litsea elliptica, Millintonia hortensis, Mussaenda macrophylla, Myrcia guianensis, Nuxia sphaerocephala , Phytolacca americana , Phytolacca bogotensis, Pieris japonica, Prunus africana, Rubia cordifolia L. , Salvia amplexicaulis, Salvia amplexicaulis Lam., Salvia palaestina, Salvia recognita, Salvia staminea, Scorzonera cretica, Senecio burtonii, Serjania triquetra, Sideritis kuegleriana, Stauntonia hexaphylla, Stauntonia obovatifoliola, Stauntonia obovatifoliola Hayata subsp.intermedia, Strychnos potatorum, Syncarpia glomulifera, Ternstroemia japonica, Tripterygium hypoglaucum and Vitex negundo. Oleanolic acid 3-acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007131513472D          

 40 44  0  0  1  0            999 V2000
    8.7434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9184    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 21  9  2  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 24 10  1  0  0  0  0
 25 12  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  1  0  0  0
 29 13  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  7  1  6  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31  8  1  1  0  0  0
 31 14  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 17  1  0  0  0  0
 32 18  1  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  1  0  0  0
 33 20  2  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
 36 20  1  0  0  0  0
 25 36  1  1  0  0  0
 22 37  1  1  0  0  0
 23 38  1  6  0  0  0
 24 39  1  6  0  0  0
 25 40  1  6  0  0  0
M  END


  Mrv1533007131513472D          

 40 44  0  0  1  0            999 V2000
    8.7434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9184    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 21  9  2  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 24 10  1  0  0  0  0
 25 12  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  1  0  0  0
 29 13  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  7  1  6  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31  8  1  1  0  0  0
 31 14  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 17  1  0  0  0  0
 32 18  1  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  1  0  0  0
 33 20  2  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
 36 20  1  0  0  0  0
 25 36  1  1  0  0  0
 22 37  1  1  0  0  0
 23 38  1  6  0  0  0
 24 39  1  6  0  0  0
 25 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1

> <INCHI_KEY>
RIXNFYQZWDGQAE-DFHVBEEKSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.748

> <EXACT_MASS>
498.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.49674406868824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-2,2,6a,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>
7.48

> <JCHEM_LOGP>
7.035958843666668

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192580958

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003778164407531

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
142.77599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      16.321  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.784  -1.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.498  -2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.744   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.458   2.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.552   3.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.701   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.011  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.161   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.091  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.781   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.011   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.631  -0.564   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.321   0.770   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       6.311   2.104   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      13.241   0.770   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.621   0.770   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      15.551   2.104   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   10   21                                                       
CONECT   10    9   24                                                       
CONECT   11   14   23                                                       
CONECT   12   13   25                                                       
CONECT   13   12   29                                                       
CONECT   14   11   31                                                       
CONECT   15   17   27                                                       
CONECT   16   18   30                                                       
CONECT   17   15   32                                                       
CONECT   18   16   32                                                       
CONECT   19   22   27                                                       
CONECT   20    1   33   36                                                  
CONECT   21    9   22   30                                                  
CONECT   22   19   21   32   37                                             
CONECT   23   11   28   29   38                                             
CONECT   24   10   29   31   39                                             
CONECT   25   12   28   36   40                                             
CONECT   26   32   34   35                                                  
CONECT   27    2    3   15   19                                             
CONECT   28    4    5   23   25                                             
CONECT   29    6   13   23   24                                             
CONECT   30    7   16   21   31                                             
CONECT   31    8   14   24   30                                             
CONECT   32   17   18   22   26                                             
CONECT   33   20                                                            
CONECT   34   26                                                            
CONECT   35   26                                                            
CONECT   36   20   25                                                       
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
Oleanolate 3-acetate	Generator
Oleanolic acid 3-acetic acid	Generator
3-O-Acetyloleanolic acid	ChEMBL
3-O-Acetyloleanolate	Generator
Acetyl oleanolate	Generator
Oleanolic acid 3-acetate	MeSH
3-Acetyloleanolic acid	MeSH

Chemical Formula

C₃₂H₅₀O₄

Average Mass

498.7480 Da

Monoisotopic Mass

498.37091 Da

IUPAC Name

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-2,2,6a,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

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C)OC(C)=O

InChI Identifier

InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1

InChI Key

RIXNFYQZWDGQAE-DFHVBEEKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Akebia lagerocemora	Plant	KNApSAcK
Akebia quinata	Plant	KNApSAcK
Akebia trifoliata	Plant	KNApSAcK
Alchornea laxiflora	LOTUS Database	35616633
Anaphalis sinica	LOTUS Database	35616633
Anemone chinensis	Plant	KNApSAcK
Asclepias curassavica	LOTUS Database	35616633
Betula alnoides	LOTUS Database	35616633
Betula davurica	LOTUS Database	35616633
Betula ermanii	LOTUS Database	35616633
Betula maximowicziana	LOTUS Database	35616633
Betula platyphylla	Plant	KNApSAcK
Calendula officinalis	LOTUS Database	35616633
Cistus monspeliensis	LOTUS Database	35616633
Cleidion spiciflorum (Burm. f.) Merr.	Plant	KNApSAcK
Clerodendrum indicum	LOTUS Database	35616633
Croton ciliatoglandulifer	LOTUS Database	35616633
Dalbergia barretoana	Plant	KNApSAcK
Dalbergia odorifera	Plant	KNApSAcK
Diospyros argentea	LOTUS Database	35616633
Diospyros eriantha	Plant	KNApSAcK
Diospyros lotus	Plant	KNApSAcK
Diospyros maritima	LOTUS Database	35616633
Dryobalanops aromatica	Plant	KNApSAcK
Drypetes molunduana Pax and Hoffm	Plant	KNApSAcK
Eucalyptus camaldulensis	LOTUS Database	35616633
Euptelea polyandra	LOTUS Database	35616633
Eysenhardtia platycarpa	Plant	KNApSAcK
Guazuma ulmifolia	LOTUS Database	35616633
Helichrysum forskahlii	Plant	KNApSAcK
Ilex rotunda	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Ligustrum lucidum	Plant	KNApSAcK
Lippia origanoides	LOTUS Database	35616633
Lippia sidoides	Plant	KNApSAcK
Litsea elliptica	Plant	KNApSAcK
Millintonia hortensis	-	KNApSAcK
Mussaenda macrophylla	LOTUS Database	35616633
Myrcia guianensis	LOTUS Database	35616633
Nuxia sphaerocephala	Plant	KNApSAcK
Phytolacca americana	Plant	KNApSAcK
Phytolacca bogotensis	LOTUS Database	35616633
Pieris japonica	LOTUS Database	35616633
Prunus africana	LOTUS Database	35616633
Rubia cordifolia	Plant	KNApSAcK
Salvia amplexicaulis	LOTUS Database	35616633
Salvia amplexicaulis Lam.	Plant	KNApSAcK
Salvia palaestina	LOTUS Database	35616633
Salvia recognita	LOTUS Database	35616633
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia staminea	Plant	KNApSAcK
Scorzonera cretica	LOTUS Database	35616633
Senecio burtonii	Plant	KNApSAcK
Serjania triquetra	LOTUS Database	35616633
Sideritis kuegleriana	Plant	KNApSAcK
Stauntonia hexaphylla	LOTUS Database	35616633
Stauntonia obovatifoliola	LOTUS Database	35616633
Stauntonia obovatifoliola Hayata subsp.intermedia	Plant	KNApSAcK
Strychnos potatorum	LOTUS Database	35616633
Syncarpia glomulifera	LOTUS Database	35616633
Ternstroemia japonica	LOTUS Database	35616633
Tripterygium hypoglaucum	Plant	KNApSAcK
Vigna unguiculata ssp. unguiculata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vitex negundo	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
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.48	ALOGPS
logP	7.04	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	142.78 m³·mol⁻¹	ChemAxon
Polarizability	59.5 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB006905

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

151202

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Oleanolic acid 3-acetate (NP0046998)

MOL for NP0046998 (Oleanolic acid 3-acetate)

3D MOL for NP0046998 (Oleanolic acid 3-acetate)

3D SDF for NP0046998 (Oleanolic acid 3-acetate)

3D-SDF for NP0046998 (Oleanolic acid 3-acetate)

PDB for NP0046998 (Oleanolic acid 3-acetate)

3D PDB for NP0046998 (Oleanolic acid 3-acetate)

SMILES for NP0046998 (Oleanolic acid 3-acetate)

INCHI for NP0046998 (Oleanolic acid 3-acetate)

Structure for NP0046998 (Oleanolic acid 3-acetate)

3D Structure for NP0046998 (Oleanolic acid 3-acetate)