NP-MRD: Showing NP-Card for 7alpha-methoxy-19-acetoxy-royleanone (NP0042692)

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Record Information

Version

2.0

Created at

2021-06-21 00:17:30 UTC

Updated at

2021-06-30 00:17:55 UTC

NP-MRD ID

NP0042692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7alpha-methoxy-19-acetoxy-royleanone

Provided By

JEOL Database JEOL Logo

Description

7alpha-methoxy-19-acetoxy-royleanone is found in Salvia corrugata. 7alpha-methoxy-19-acetoxy-royleanone was first documented in 2013 (Giacomelli, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102173D          

 61 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102173D          

 61 63  0  0  0  0            999 V2000
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    1.3254   -2.1426   -2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -3.2042   -3.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -1.7603   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -2.3049   -2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.7251    3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    1.4664    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.1521    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.8366    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.9605    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.1277    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.5252    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    1.8468    3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    0.1483    4.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    0.8118    4.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    1.1988    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    1.6577    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    5.7950    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    5.3228    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    4.8326    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.8016    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.6101    3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -1.0759    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -2.6131    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -2.3201   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -2.5296    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    1.3329   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    0.4854   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.1350   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -2.7831   -3.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    0.1287   -3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -0.5823   -4.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -1.1814   -4.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773   -2.9136   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -2.5814   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.2812   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -3.4509   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0  0  0  0
 20 22  1  0  0  0  0
 22 26  2  0  0  0  0
 26 28  1  0  0  0  0
 14 13  1  0  0  0  0
 20 21  2  0  0  0  0
 13  6  1  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 28 29  2  0  0  0  0
  6  7  1  1  0  0  0
 16  5  1  0  0  0  0
 11 10  1  0  0  0  0
 26 27  1  0  0  0  0
  9  8  1  0  0  0  0
 22 23  1  0  0  0  0
 16 18  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3 19  1  0  0  0  0
  6  8  1  0  0  0  0
 18 28  1  0  0  0  0
  3  2  1  0  0  0  0
 23 24  1  0  0  0  0
 10 12  2  0  0  0  0
 19 20  1  0  0  0  0
 16 17  1  6  0  0  0
 23 25  1  0  0  0  0
  2  1  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 27 61  1  0  0  0  0
 23 54  1  6  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  5 36  1  1  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  3 33  1  6  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C2=C(C1=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O6/c1-12(2)16-19(25)17-14(28-6)10-15-22(4,11-29-13(3)24)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,26H,7-11H2,1-6H3/t14-,15+,22-,23+/m1/s1

> <INCHI_KEY>
LCWRCLQWZULHOO-LDZHWTRMSA-N

> <FORMULA>
C23H32O6

> <MOLECULAR_WEIGHT>
404.503

> <EXACT_MASS>
404.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.195518378322234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,4aS,9R,10aR)-6-hydroxy-9-methoxy-1,4a-dimethyl-5,8-dioxo-7-(propan-2-yl)-1,2,3,4,4a,5,8,9,10,10a-decahydrophenanthren-1-yl]methyl acetate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.308339433333332

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.864862929537079

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1547565821416566

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
109.80559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4aS,9R,10aR)-6-hydroxy-7-isopropyl-9-methoxy-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
    2.9268    1.2321    2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    0.3579    1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    0.9546    0.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1383    1.4189    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    0.2038    1.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2705    0.4259    2.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7270    0.8340    3.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    1.5052    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    2.7561    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    3.7482    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    5.0035    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267    3.6409    1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -0.9337    2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -1.6301    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -1.8248    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.5095   -0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2211    0.3439   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -0.7676   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.1004   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -0.3156   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    0.4668   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.4832   -2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -1.8558   -2.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3166   -0.8085   -3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531   -2.1702   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -2.1426   -2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -3.2042   -3.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -1.7603   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -2.3049   -2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.7251    3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    1.4664    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.1521    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.8366    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.9605    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.1277    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.5252    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    1.8468    3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    0.1483    4.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    0.8118    4.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    1.1988    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    1.6577    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    5.7950    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    5.3228    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    4.8326    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.8016    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.6101    3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -1.0759    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -2.6131    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -2.3201   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -2.5296    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    1.3329   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    0.4854   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.1350   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -2.7831   -3.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    0.1287   -3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -0.5823   -4.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -1.1814   -4.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773   -2.9136   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -2.5814   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.2812   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -3.4509   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0
 20 22  1  0
 22 26  2  0
 26 28  1  0
 14 13  1  0
 20 21  2  0
 13  6  1  0
  6  5  1  0
 10  9  1  0
 16 15  1  0
 15 14  1  0
 28 29  2  0
  6  7  1  1
 16  5  1  0
 11 10  1  0
 26 27  1  0
  9  8  1  0
 22 23  1  0
 16 18  1  0
  5  4  1  0
  4  3  1  0
  3 19  1  0
  6  8  1  0
 18 28  1  0
  3  2  1  0
 23 24  1  0
 10 12  2  0
 19 20  1  0
 16 17  1  6
 23 25  1  0
  2  1  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
  8 40  1  0
  8 41  1  0
 27 61  1  0
 23 54  1  6
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 14 47  1  0
 14 48  1  0
 13 45  1  0
 13 46  1  0
 15 49  1  0
 15 50  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  5 36  1  1
  4 34  1  0
  4 35  1  0
  3 33  1  6
 17 51  1  0
 17 52  1  0
 17 53  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.927   1.232   2.189  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.946   0.358   1.644  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.221   0.955   0.557  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.138   1.419   1.099  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.060   0.204   1.323  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.271   0.426   2.305  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.727   0.834   3.704  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.308   1.505   1.902  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.669   2.756   1.623  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.515   3.748   1.234  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.742   5.003   0.969  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.727   3.641   1.110  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.992  -0.934   2.496  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.345  -1.630   1.190  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.127  -1.825   0.285  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.370  -0.509  -0.054  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.221   0.344  -1.024  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.032  -0.768  -0.796  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.107  -0.100  -0.513  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.370  -0.316  -1.280  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.308   0.467  -1.162  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.456  -1.483  -2.195  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.803  -1.856  -2.792  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.317  -0.809  -3.784  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.853  -2.170  -1.721  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.325  -2.143  -2.481  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.309  -3.204  -3.375  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.010  -1.760  -1.905  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.986  -2.305  -2.375  0.00  0.00           O+0
HETATM   30  H   UNK     0       3.408   0.725   3.029  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.690   1.466   1.441  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.462   2.152   2.556  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.748   1.837   0.170  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.028   1.960   2.034  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.584   2.128   0.394  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.437  -0.525   1.870  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.313   1.847   3.711  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.942   0.148   4.043  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.526   0.812   4.455  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.904   1.199   1.042  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.012   1.658   2.731  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.431   5.795   0.660  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.231   5.323   1.881  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.023   4.833   0.164  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.904  -0.802   3.092  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.348  -1.610   3.076  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.128  -1.076   0.663  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.775  -2.613   1.418  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.490  -2.320  -0.621  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.438  -2.530   0.769  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.788   1.333  -1.201  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.246   0.485  -0.687  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.310  -0.135  -2.007  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.688  -2.783  -3.368  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.596   0.129  -3.293  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.560  -0.582  -4.542  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.206  -1.181  -4.303  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.477  -2.914  -1.010  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.757  -2.581  -2.184  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.152  -1.281  -1.157  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.361  -3.451  -3.460  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    4   19    2   33                                             
CONECT    4    5    3   34   35                                             
CONECT    5    6   16    4   36                                             
CONECT    6   13    5    7    8                                             
CONECT    7    6   37   38   39                                             
CONECT    8    9    6   40   41                                             
CONECT    9   10    8                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   42   43   44                                             
CONECT   12   10                                                            
CONECT   13   14    6   45   46                                             
CONECT   14   13   15   47   48                                             
CONECT   15   16   14   49   50                                             
CONECT   16   15    5   18   17                                             
CONECT   17   16   51   52   53                                             
CONECT   18   19   16   28                                                  
CONECT   19   18    3   20                                                  
CONECT   20   22   21   19                                                  
CONECT   21   20                                                            
CONECT   22   20   26   23                                                  
CONECT   23   22   24   25   54                                             
CONECT   24   23   55   56   57                                             
CONECT   25   23   58   59   60                                             
CONECT   26   22   28   27                                                  
CONECT   27   26   61                                                       
CONECT   28   26   29   18                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
    2.9268    1.2321    2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    0.3579    1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    0.9546    0.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1383    1.4189    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    0.2038    1.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2705    0.4259    2.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7270    0.8340    3.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    1.5052    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    2.7561    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    3.7482    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    5.0035    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267    3.6409    1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -0.9337    2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -1.6301    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -1.8248    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.5095   -0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2211    0.3439   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -0.7676   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.1004   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -0.3156   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    0.4668   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.4832   -2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -1.8558   -2.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3166   -0.8085   -3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531   -2.1702   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -2.1426   -2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -3.2042   -3.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -1.7603   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -2.3049   -2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.7251    3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    1.4664    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.1521    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.8366    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.9605    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.1277    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.5252    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    1.8468    3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    0.1483    4.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    0.8118    4.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    1.1988    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    1.6577    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    5.7950    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    5.3228    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    4.8326    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.8016    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.6101    3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -1.0759    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -2.6131    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -2.3201   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -2.5296    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    1.3329   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    0.4854   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.1350   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -2.7831   -3.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    0.1287   -3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -0.5823   -4.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -1.1814   -4.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773   -2.9136   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -2.5814   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.2812   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -3.4509   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0
 20 22  1  0
 22 26  2  0
 26 28  1  0
 14 13  1  0
 20 21  2  0
 13  6  1  0
  6  5  1  0
 10  9  1  0
 16 15  1  0
 15 14  1  0
 28 29  2  0
  6  7  1  1
 16  5  1  0
 11 10  1  0
 26 27  1  0
  9  8  1  0
 22 23  1  0
 16 18  1  0
  5  4  1  0
  4  3  1  0
  3 19  1  0
  6  8  1  0
 18 28  1  0
  3  2  1  0
 23 24  1  0
 10 12  2  0
 19 20  1  0
 16 17  1  6
 23 25  1  0
  2  1  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
  8 40  1  0
  8 41  1  0
 27 61  1  0
 23 54  1  6
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 14 47  1  0
 14 48  1  0
 13 45  1  0
 13 46  1  0
 15 49  1  0
 15 50  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  5 36  1  1
  4 34  1  0
  4 35  1  0
  3 33  1  6
 17 51  1  0
 17 52  1  0
 17 53  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₆

Average Mass

404.5030 Da

Monoisotopic Mass

404.21989 Da

IUPAC Name

[(1S,4aS,9R,10aR)-6-hydroxy-9-methoxy-1,4a-dimethyl-5,8-dioxo-7-(propan-2-yl)-1,2,3,4,4a,5,8,9,10,10a-decahydrophenanthren-1-yl]methyl acetate

Traditional Name

[(1S,4aS,9R,10aR)-6-hydroxy-7-isopropyl-9-methoxy-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C2=C(C1=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H32O6/c1-12(2)16-19(25)17-14(28-6)10-15-22(4,11-29-13(3)24)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,26H,7-11H2,1-6H3/t14-,15+,22-,23+/m1/s1

InChI Key

LCWRCLQWZULHOO-LDZHWTRMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salvia corrugata	JEOL database	Giacomelli, E., et. al, Phytochem. 96, 257 (2013)

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	3.04	ALOGPS
logP	3.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.86	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.81 m³·mol⁻¹	ChemAxon
Polarizability	44.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Giacomelli, E., et al. (2013). Giacomelli, E., et. al, Phytochem. 96, 257 (2013). Phytochem..

Showing NP-Card for 7alpha-methoxy-19-acetoxy-royleanone (NP0042692)

MOL for NP0042692 (7alpha-methoxy-19-acetoxy-royleanone)

3D MOL for NP0042692 (7alpha-methoxy-19-acetoxy-royleanone)

3D SDF for NP0042692 (7alpha-methoxy-19-acetoxy-royleanone)

3D-SDF for NP0042692 (7alpha-methoxy-19-acetoxy-royleanone)

PDB for NP0042692 (7alpha-methoxy-19-acetoxy-royleanone)

3D PDB for NP0042692 (7alpha-methoxy-19-acetoxy-royleanone)

SMILES for NP0042692 (7alpha-methoxy-19-acetoxy-royleanone)

INCHI for NP0042692 (7alpha-methoxy-19-acetoxy-royleanone)

Structure for NP0042692 (7alpha-methoxy-19-acetoxy-royleanone)

3D Structure for NP0042692 (7alpha-methoxy-19-acetoxy-royleanone)