NP-MRD: Showing NP-Card for salvinorin A (NP0024961)

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Record Information

Version

2.0

Created at

2021-06-19 17:12:30 UTC

Updated at

2021-06-29 23:49:36 UTC

NP-MRD ID

NP0024961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

salvinorin A

Provided By

JEOL Database JEOL Logo

Description

salvinorin A is found in Salvia divinorum. salvinorin A was first documented in 2007 (Giner, J.-L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119123D          

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  Mrv1652306192119123D          

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   -1.1910    2.6433   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -3.7175    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -2.8237    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -2.0974    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -1.2350   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -3.1537   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -1.8151   -2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -2.4812   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -4.6402   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -3.0209   -3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182   -3.8907   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -0.2827    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    0.6021   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.5711   -2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    1.9798   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.5046    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.1819   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    2.8850    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    3.1225   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.6594    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.3963    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    2.6517    4.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    2.0479    5.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    2.1339    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    1.0275    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    0.7609    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    3.6416   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    2.2805   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.8062   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 24 25  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7  6  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  2  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
 23 29  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
  9 10  1  0  0  0  0
  5 15  1  0  0  0  0
  9 11  2  0  0  0  0
 14 12  1  0  0  0  0
  5 35  1  6  0  0  0
 22 20  1  0  0  0  0
  7 38  1  1  0  0  0
 19 50  1  1  0  0  0
 15 16  1  6  0  0  0
 30 19  1  0  0  0  0
 23 51  1  6  0  0  0
 14 42  1  1  0  0  0
 12 13  2  0  0  0  0
  3  4  2  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 28 54  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@@]1([H])OC(=O)[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(=O)[C@]3([H])[C@@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15+,16-,17-,19-,22-,23-/m0/s1

> <INCHI_KEY>
OBSYBRPAKCASQB-RXQQFVNYSA-N

> <FORMULA>
C23H28O8

> <MOLECULAR_WEIGHT>
432.469

> <EXACT_MASS>
432.178417862

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27129502060101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S,4aR,6aR,7S,9S,10aS,10bR)-9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.389013855999999

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.451682896728908

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888544410171351

> <JCHEM_POLAR_SURFACE_AREA>
109.11000000000001

> <JCHEM_REFRACTIVITY>
105.99539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,4aR,6aR,7S,9S,10aS,10bR)-9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-octahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
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   -0.7867   -2.0237   -1.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8688   -3.0458   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -3.6924   -2.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -2.8412   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1721   -0.0810   -1.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    0.2960   -0.3231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1873    0.2667   -0.9617 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2340    0.8906   -2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    1.0626   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    2.4390    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    2.3184    1.0648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1674    3.6272    1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    4.6055    1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    3.6181    2.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    2.7853    1.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4582    2.5086    2.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    2.4735    4.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    2.1768    4.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824    2.0236    3.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    2.2261    2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    1.4805    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.6902    0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1910    2.6433   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -3.7175    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -2.8237    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -2.0974    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -1.2350   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -3.1537   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -1.8151   -2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -2.4812   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -4.6402   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -3.0209   -3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182   -3.8907   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -0.2827    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    0.6021   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.5711   -2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    1.9798   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.5046    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.1819   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    2.8850    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    3.1225   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.6594    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.3963    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    2.6517    4.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    2.0479    5.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    2.1339    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    1.0275    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    0.7609    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    3.6416   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    2.2805   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.8062   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0
 30 29  1  0
 30 31  1  6
 24 25  1  0
 14 30  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  7  6  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 23 24  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
  3  2  1  0
 23 29  1  0
  2  1  1  0
 14 15  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  6  5  1  0
  9 10  1  0
  5 15  1  0
  9 11  2  0
 14 12  1  0
  5 35  1  6
 22 20  1  0
  7 38  1  1
 19 50  1  1
 15 16  1  6
 30 19  1  0
 23 51  1  6
 14 42  1  1
 12 13  2  0
  3  4  2  0
 29 55  1  0
 29 56  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
  6 36  1  0
  6 37  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.827  -2.720   1.462  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.385  -2.097   0.254  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.040  -1.909   0.185  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.238  -2.225   1.052  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.663  -1.228  -1.127  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.635  -2.104  -1.873  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.787  -2.024  -1.307  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.648  -2.742  -2.197  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.869  -3.046  -1.674  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.727  -3.692  -2.717  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.215  -2.841  -0.519  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.187  -0.547  -1.187  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.172  -0.081  -1.755  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.245   0.296  -0.323  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.187   0.267  -0.962  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.234   0.891  -2.385  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.171   1.063  -0.062  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.647   2.439   0.364  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.288   2.318   1.065  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.167   3.627   1.680  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.564   4.606   1.784  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.402   3.618   2.229  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.479   2.785   1.739  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.458   2.509   2.841  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.211   2.474   4.245  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.410   2.177   4.848  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.382   2.024   3.915  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.804   2.226   2.705  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.011   1.480   1.080  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.788   1.690   0.153  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.191   2.643  -0.997  0.00  0.00           C+0
HETATM   32  H   UNK     0       3.388  -3.717   1.561  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.915  -2.824   1.411  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.578  -2.097   2.327  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.577  -1.235  -1.738  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.958  -3.154  -1.870  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.616  -1.815  -2.932  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.823  -2.481  -0.312  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.282  -4.640  -3.028  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.841  -3.021  -3.571  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.718  -3.891  -2.298  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.176  -0.283   0.610  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.375   0.602  -2.997  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.135   0.571  -2.923  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.289   1.980  -2.373  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.379   0.505   0.859  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.136   1.182  -0.570  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.379   2.885   1.050  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.589   3.123  -0.489  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.451   1.659   1.933  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.005   3.396   0.994  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.272   2.652   4.752  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.722   2.048   5.875  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.466   2.134   1.855  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.849   1.028   0.534  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.744   0.761   1.867  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.455   3.642  -0.633  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.067   2.281  -1.541  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.399   2.806  -1.722  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15   35                                             
CONECT    6    7    5   36   37                                             
CONECT    7    6    8   12   38                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   39   40   41                                             
CONECT   11    9                                                            
CONECT   12    7   14   13                                                  
CONECT   13   12                                                            
CONECT   14   30   15   12   42                                             
CONECT   15   17   14    5   16                                             
CONECT   16   15   43   44   45                                             
CONECT   17   15   18   46   47                                             
CONECT   18   17   19   48   49                                             
CONECT   19   18   20   50   30                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   23   20                                                       
CONECT   23   24   22   29   51                                             
CONECT   24   25   28   23                                                  
CONECT   25   24   26   52                                                  
CONECT   26   25   27   53                                                  
CONECT   27   26   28                                                       
CONECT   28   27   24   54                                                  
CONECT   29   30   23   55   56                                             
CONECT   30   29   31   14   19                                             
CONECT   31   30   57   58   59                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   31                                                            
CONECT   58   31                                                            
CONECT   59   31                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
    3.8273   -2.7201    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -2.0970    0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.9089    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -2.2248    1.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626   -1.2283   -1.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6351   -2.1041   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -2.0237   -1.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6475   -2.7416   -2.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -3.0458   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -3.6924   -2.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -2.8412   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -0.5471   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.0810   -1.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    0.2960   -0.3231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1873    0.2667   -0.9617 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2340    0.8906   -2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    1.0626   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    2.4390    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    2.3184    1.0648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1674    3.6272    1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    4.6055    1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    3.6181    2.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    2.7853    1.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4582    2.5086    2.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    2.4735    4.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    2.1768    4.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824    2.0236    3.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    2.2261    2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    1.4805    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.6902    0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1910    2.6433   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -3.7175    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -2.8237    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -2.0974    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -1.2350   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -3.1537   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -1.8151   -2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -2.4812   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -4.6402   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -3.0209   -3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182   -3.8907   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -0.2827    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    0.6021   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.5711   -2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    1.9798   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.5046    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.1819   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    2.8850    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    3.1225   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.6594    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.3963    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    2.6517    4.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    2.0479    5.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    2.1339    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    1.0275    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    0.7609    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    3.6416   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    2.2805   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.8062   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0
 30 29  1  0
 30 31  1  6
 24 25  1  0
 14 30  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  7  6  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 23 24  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
  3  2  1  0
 23 29  1  0
  2  1  1  0
 14 15  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  6  5  1  0
  9 10  1  0
  5 15  1  0
  9 11  2  0
 14 12  1  0
  5 35  1  6
 22 20  1  0
  7 38  1  1
 19 50  1  1
 15 16  1  6
 30 19  1  0
 23 51  1  6
 14 42  1  1
 12 13  2  0
  3  4  2  0
 29 55  1  0
 29 56  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
  6 36  1  0
  6 37  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₈

Average Mass

432.4690 Da

Monoisotopic Mass

432.17842 Da

IUPAC Name

methyl (2S,4aR,6aR,7S,9S,10aS,10bR)-9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

Traditional Name

methyl (2S,4aR,6aR,7S,9S,10aS,10bR)-9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-octahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@@]1([H])OC(=O)[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(=O)[C@]3([H])[C@@]2(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15+,16-,17-,19-,22-,23-/m0/s1

InChI Key

OBSYBRPAKCASQB-RXQQFVNYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salvia divinorum	JEOL database	Giner, J.-L., et al, Magn. Reson. Chem. 45, 351 (2007)

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	2.48	ALOGPS
logP	2.39	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	16.45	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.11 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106 m³·mol⁻¹	ChemAxon
Polarizability	44.27 Å³	ChemAxon
Number of Rings	4	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

Giner, J.-L., et al. (2007). Giner, J.-L., et al, Magn. Reson. Chem. 45, 351 (2007). Mag. Reson. Chem..

Showing NP-Card for salvinorin A (NP0024961)

MOL for NP0024961 (salvinorin A)

3D MOL for NP0024961 (salvinorin A)

3D SDF for NP0024961 (salvinorin A)

3D-SDF for NP0024961 (salvinorin A)

PDB for NP0024961 (salvinorin A)

3D PDB for NP0024961 (salvinorin A)

SMILES for NP0024961 (salvinorin A)

INCHI for NP0024961 (salvinorin A)

Structure for NP0024961 (salvinorin A)

3D Structure for NP0024961 (salvinorin A)