NP-MRD: Showing NP-Card for 2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone (NP0351181)

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Record Information

Version

2.0

Created at

2025-06-28 06:55:42 UTC

Updated at

2025-06-29 01:04:22 UTC

NP-MRD ID

NP0351181

Natural Product DOI

https://doi.org/10.57994/4171

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone

Description

2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone was first documented in 2025 (PMID: 40490085). Based on a literature review very few articles have been published on 2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022300052D          

 41 46  0  0  1  0            999 V2000
    5.8294    1.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    1.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5818    0.5308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9841   -0.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -0.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546    1.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9320    0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.9713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3750    2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    2.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    3.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    1.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    1.9948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2858    2.0211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7227    2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    1.2597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2576    1.6856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6943    2.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    2.0640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1697    1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    0.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    0.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    2.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    2.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  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 14  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 18 29  1  1  0  0  0
 28 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 15 33  1  1  0  0  0
 15 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  2  0  0  0  0
 10 38  1  6  0  0  0
 10 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END


  Mrv2104 01022300052D          

 41 46  0  0  1  0            999 V2000
    5.8294    1.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    1.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5818    0.5308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9841   -0.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -0.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546    1.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9320    0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.9713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3750    2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    2.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    3.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    1.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    1.9948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2858    2.0211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7227    2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    1.2597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2576    1.6856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6943    2.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    2.0640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1697    1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    0.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    0.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    2.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    2.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  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 14  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 18 29  1  1  0  0  0
 28 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 15 33  1  1  0  0  0
 15 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  2  0  0  0  0
 10 38  1  6  0  0  0
 10 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1([H])C[C@@]2([H])C(C)(C)[C@@H](O)[C@H](O)C([H])([H])[C@]2(C)C2=CC(=O)[C@]34OC(=O)[C@@]5(CCC(C)(C)C[C@@]35[H])CC[C@@]4(C)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-24(2)10-12-29-13-11-28(7)27(6)9-8-18-25(3,4)22(33)17(31)15-26(18,5)19(27)14-21(32)30(28,20(29)16-24)35-23(29)34/h14,17-18,20,22,31,33H,8-13,15-16H2,1-7H3/t17-,18+,20-,22+,26+,27-,28+,29+,30-/m1/s1

> <INCHI_KEY>
AGPXNRWUZHPEMU-LUXSBAKESA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.46214686508121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5R,8R,10R,11R,13S,17S,18R)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-14-ene-16,23-dione

> <JCHEM_LOGP>
4.951424161000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.14799561185732

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623539894731053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.164404507397609

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
133.46079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,8R,10R,11R,13S,17S,18R)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-14-ene-16,23-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0      10.882   2.291   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.342   2.313   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.553   0.991   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.304  -0.354   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.013   1.013   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       6.466  -0.427   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0       7.519  -0.442   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       6.262   2.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.473   1.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.051   3.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.300   5.024   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.760   5.046   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       5.026   6.563   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       5.511   3.702   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       3.971   3.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.400   3.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.216   5.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.551   2.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.481   3.147   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       1.296   4.453   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -0.888   3.853   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.183   3.021   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.111   1.482   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   0.776   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.675  -0.449   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.302  -0.356   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.732   1.734   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.153   2.221   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.215   1.346   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.921   0.886   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.028   5.197   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.633   5.225   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.167   5.251   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.722   2.379   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.948   1.028   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.405   1.028   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.669  -0.324   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       7.840   5.002   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       8.591   3.658   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.666   5.196   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.908   4.455   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   34                                             
CONECT    9    8                                                            
CONECT   10    8   11   38   39                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   33   34                                             
CONECT   16   15   17   18   32                                             
CONECT   17   16                                                            
CONECT   18   16   19   29   36                                             
CONECT   19   18   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22   28   31                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   19                                                       
CONECT   28   21   29   30                                                  
CONECT   29   28   18                                                       
CONECT   30   28                                                            
CONECT   31   21   32                                                       
CONECT   32   31   16                                                       
CONECT   33   15                                                            
CONECT   34   15    8   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   18   37                                                  
CONECT   37   36                                                            
CONECT   38   10                                                            
CONECT   39   10    2   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

(1S,4S,5R,8R,10R,11R,13S,17S,18R)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-14-ene-16,23-dione

Traditional Name

(1S,4S,5R,8R,10R,11R,13S,17S,18R)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-14-ene-16,23-dione

CAS Registry Number

Not Available

SMILES

[H]C1([H])C[C@@]2([H])C(C)(C)[C@@H](O)[C@H](O)C([H])([H])[C@]2(C)C2=CC(=O)[C@]34OC(=O)[C@@]5(CCC(C)(C)C[C@@]35[H])CC[C@@]4(C)[C@]12C

InChI Identifier

InChI=1S/C30H44O5/c1-24(2)10-12-29-13-11-28(7)27(6)9-8-18-25(3,4)22(33)17(31)15-26(18,5)19(27)14-21(32)30(28,20(29)16-24)35-23(29)34/h14,17-18,20,22,31,33H,8-13,15-16H2,1-7H3/t17-,18+,20-,22+,26+,27-,28+,29+,30-/m1/s1

InChI Key

AGPXNRWUZHPEMU-LUXSBAKESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125.0 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.0 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, CD₃OD, simulated)	shtwangxin@buu.edu.cn	Beijing Union University	Xin Wang	2025-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, CD₃OD, simulated)	shtwangxin@buu.edu.cn	Beijing Union University	Xin Wang	2025-06-25	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Salvia rosmarinus		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	4.95	ChemAxon
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	133.46 m³·mol⁻¹	ChemAxon
Polarizability	55.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

Xu QJ, Liu JC, Xu J, Wang X, Shang XY, Zi JC: Oleanane-type triterpenes from Salvia rosmarinus and their inhibitory activity on NO production. Fitoterapia. 2025 Jun 7;184:106670. doi: 10.1016/j.fitote.2025.106670. [PubMed:40490085 ]
DOI: 10.1016/j.fitote.2025.106670

Showing NP-Card for 2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone (NP0351181)

MOL for NP0351181 (2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone)

3D MOL for NP0351181 (2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone)

3D SDF for NP0351181 (2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone)

3D-SDF for NP0351181 (2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone)

PDB for NP0351181 (2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone)

3D PDB for NP0351181 (2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone)

SMILES for NP0351181 (2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone)

INCHI for NP0351181 (2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone)

Structure for NP0351181 (2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone)

3D Structure for NP0351181 (2α,3β-dihydroxy-12-oxooleana-9(11)-en-28-13β,28-lactone)