NP-MRD: Showing NP-Card for salvinicin A (NP0038912)

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Record Information

Version

2.0

Created at

2021-06-20 21:28:43 UTC

Updated at

2021-06-30 00:11:57 UTC

NP-MRD ID

NP0038912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

salvinicin A

Provided By

JEOL Database JEOL Logo

Description

Salvinicin A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. salvinicin A is found in Salvia divinorum. salvinicin A was first documented in 2005 (Harding, W. W., et al.). Based on a literature review very few articles have been published on salvinicin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123283D          

 73 76  0  0  0  0            999 V2000
    1.2781    6.8272    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    5.5011    2.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    4.5325    3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    4.7327    4.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    3.1572    2.7796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8329    2.2410    4.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2155    0.8867    3.6759 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5773   -1.0179    4.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -1.8699    6.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5477   -0.8356    2.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
    1.2781    6.8272    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 50  1  0
 16 51  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 32 65  1  1
 28 61  1  6
 26 59  1  1
 25 58  1  0
 27 60  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
M  END


  Mrv1652306202123283D          

 73 76  0  0  0  0            999 V2000
    1.2781    6.8272    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    5.5011    2.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    4.5325    3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    4.7327    4.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    3.1572    2.7796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8329    2.2410    4.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2155    0.8867    3.6759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2359    0.0738    4.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.0179    4.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -1.8699    6.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.2609    3.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.2665    2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -0.8356    2.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    1.1408    1.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7761    2.5025    1.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2439    2.3317    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    3.4165    0.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2029    2.7274   -0.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3788    1.4644   -1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6624    0.8660   -2.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    1.4460   -3.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -0.3094   -2.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.2916   -1.8053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5102   -2.1023   -2.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6107   -1.1847   -2.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -2.8767   -3.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3707   -2.0397   -4.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -3.8935   -3.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0572   -5.0403   -4.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -6.0033   -4.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -4.1999   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -3.2519   -1.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2182   -3.8866   -0.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -4.8123    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.6686   -0.4216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5040    0.4278   -0.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9133   -0.2061   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    7.0742    3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    7.5199    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    6.9343    2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    3.3061    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    2.0969    4.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    2.7251    4.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    1.0407    3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.1785    6.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.3161    6.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -2.7670    5.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    1.3977    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    2.1826    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.4950    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    3.2294    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    4.3022    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    3.7862    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    3.4379   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    2.4979   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.7955   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -1.9631   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -0.7567   -3.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -3.3792   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -2.6247   -5.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -3.4644   -3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -6.8327   -4.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -6.3957   -3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -5.5714   -4.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -2.8863   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -4.3024    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554   -5.6157   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -5.2531    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.2251   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -1.4583    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.5034    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.6310   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -1.0253    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
 36 19  1  0  0  0  0
 15 14  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 32 31  1  0  0  0  0
 31 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 24  1  0  0  0  0
 17 18  1  0  0  0  0
 32 33  1  0  0  0  0
 19 18  1  0  0  0  0
 28 29  1  0  0  0  0
 36 35  1  0  0  0  0
  7  8  1  0  0  0  0
 15  5  1  0  0  0  0
  5  3  1  0  0  0  0
 14 12  1  0  0  0  0
 24 25  1  6  0  0  0
 12  7  1  0  0  0  0
 26 27  1  0  0  0  0
  7  6  1  0  0  0  0
 29 30  1  0  0  0  0
  6  5  1  0  0  0  0
 33 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 48  1  6  0  0  0
  3  4  2  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
 19 56  1  6  0  0  0
  2  1  1  0  0  0  0
 23 35  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  1  1  0  0  0
  9 10  1  0  0  0  0
 22 20  1  0  0  0  0
  9 11  2  0  0  0  0
 36 37  1  1  0  0  0
 12 13  2  0  0  0  0
  5 41  1  6  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 23 57  1  1  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
  7 44  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 32 65  1  1  0  0  0
 28 61  1  6  0  0  0
 26 59  1  1  0  0  0
 25 58  1  0  0  0  0
 27 60  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]([H])(OC([H])([H])[H])O[C@@]([H])(OC([H])([H])[H])[C@@]1(O[H])[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/C25H36O12/c1-11(26)35-14-9-13(19(29)32-4)23(2)8-7-12-20(30)36-15(10-24(12,3)17(23)16(14)27)25(31)18(28)21(33-5)37-22(25)34-6/h12-15,17-18,21-22,28,31H,7-10H2,1-6H3/t12-,13-,14-,15-,17-,18+,21-,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
QEBAQEQKIKWXTO-QYGCUGILSA-N

> <FORMULA>
C25H36O12

> <MOLECULAR_WEIGHT>
528.551

> <EXACT_MASS>
528.220676599

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.64857384503672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-[(2R,3S,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.5266987203333311

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.88442616609617

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.070391014279478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.903582849290069

> <JCHEM_POLAR_SURFACE_AREA>
164.11999999999998

> <JCHEM_REFRACTIVITY>
121.32069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-[(2R,3S,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4,10-dioxo-octahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
    1.2781    6.8272    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    5.5011    2.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    4.5325    3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    4.7327    4.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    3.1572    2.7796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8329    2.2410    4.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    0.8867    3.6759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2359    0.0738    4.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.0179    4.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -1.8699    6.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.2609    3.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.2665    2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -0.8356    2.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    1.1408    1.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7761    2.5025    1.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2439    2.3317    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    3.4165    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    2.7274   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.4644   -1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6624    0.8660   -2.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    1.4460   -3.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -0.3094   -2.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.2916   -1.8053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5102   -2.1023   -2.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6107   -1.1847   -2.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -2.8767   -3.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3707   -2.0397   -4.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -3.8935   -3.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0572   -5.0403   -4.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -6.0033   -4.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -4.1999   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -3.2519   -1.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2182   -3.8866   -0.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -4.8123    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.6686   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.4278   -0.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9133   -0.2061   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    7.0742    3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    7.5199    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    6.9343    2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    3.3061    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    2.0969    4.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    2.7251    4.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    1.0407    3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.1785    6.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.3161    6.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -2.7670    5.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    1.3977    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    2.1826    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.4950    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    3.2294    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    4.3022    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    3.7862    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    3.4379   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    2.4979   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.7955   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -1.9631   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -0.7567   -3.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -3.3792   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -2.6247   -5.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -3.4644   -3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -6.8327   -4.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -6.3957   -3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -5.5714   -4.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -2.8863   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -4.3024    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554   -5.6157   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -5.2531    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.2251   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -1.4583    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.5034    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.6310   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -1.0253    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 32  1  0
 36 19  1  0
 15 14  1  0
 14 36  1  0
 15 17  1  0
 32 31  1  0
 31 28  1  0
 28 26  1  0
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 32 33  1  0
 19 18  1  0
 28 29  1  0
 36 35  1  0
  7  8  1  0
 15  5  1  0
  5  3  1  0
 14 12  1  0
 24 25  1  6
 12  7  1  0
 26 27  1  0
  7  6  1  0
 29 30  1  0
  6  5  1  0
 33 34  1  0
 19 20  1  0
 20 21  2  0
 14 48  1  6
  3  4  2  0
 22 23  1  0
  3  2  1  0
 19 56  1  6
  2  1  1  0
 23 35  1  0
  8  9  1  0
 15 16  1  1
  9 10  1  0
 22 20  1  0
  9 11  2  0
 36 37  1  1
 12 13  2  0
  5 41  1  6
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 23 57  1  1
 35 69  1  0
 35 70  1  0
  7 44  1  6
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  6 43  1  0
 16 49  1  0
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 37 71  1  0
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 32 65  1  1
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 30 62  1  0
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 30 64  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.278   6.827   2.777  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.863   5.501   2.445  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.428   4.532   3.216  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.213   4.733   4.133  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.933   3.157   2.780  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.833   2.241   4.017  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.216   0.887   3.676  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.236   0.074   4.849  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.577  -1.018   4.784  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.394  -1.870   6.002  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.361  -1.261   3.877  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.012   0.267   2.520  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.548  -0.836   2.603  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.075   1.141   1.262  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.776   2.502   1.617  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.244   2.332   2.079  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.751   3.417   0.363  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.203   2.727  -0.930  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.379   1.464  -1.203  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.662   0.866  -2.566  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.309   1.446  -3.431  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.045  -0.309  -2.825  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.713  -1.292  -1.805  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.510  -2.102  -2.294  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.611  -1.185  -2.515  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.284  -2.877  -3.584  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.371  -2.040  -4.742  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.430  -3.894  -3.529  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.057  -5.040  -4.292  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.101  -6.003  -4.337  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.666  -4.200  -2.153  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.935  -3.252  -1.357  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.218  -3.887  -0.805  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.128  -4.812   0.218  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.470  -0.669  -0.422  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.504   0.428  -0.067  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.913  -0.206  -0.020  0.00  0.00           C+0
HETATM   38  H   UNK     0       0.986   7.074   3.802  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.775   7.520   2.097  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.359   6.934   2.644  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.098   3.306   2.425  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.819   2.097   4.478  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.227   2.725   4.795  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.819   1.041   3.344  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.651  -2.179   6.084  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.703  -1.316   6.892  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.013  -2.767   5.913  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.015   1.398   1.090  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.934   2.183   1.248  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.369   1.495   2.773  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.614   3.229   2.584  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.378   4.302   0.523  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.729   3.786   0.204  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.078   3.438  -1.757  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.273   2.498  -0.898  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.330   1.796  -1.272  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.578  -1.963  -1.753  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.391  -0.757  -3.373  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.691  -3.379  -3.590  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.213  -2.625  -5.507  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.345  -3.464  -3.957  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.774  -6.833  -4.970  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.311  -6.396  -3.337  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.007  -5.571  -4.772  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.593  -2.886  -0.560  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.640  -4.302   1.040  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.755  -5.616  -0.179  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.794  -5.253   0.606  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.535  -0.225  -0.399  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.468  -1.458   0.338  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.698   0.503   0.227  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.207  -0.631  -0.985  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.970  -1.025   0.701  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5   15    3    6   41                                             
CONECT    6    7    5   42   43                                             
CONECT    7    8   12    6   44                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   45   46   47                                             
CONECT   11    9                                                            
CONECT   12   14    7   13                                                  
CONECT   13   12                                                            
CONECT   14   15   36   12   48                                             
CONECT   15   14   17    5   16                                             
CONECT   16   15   49   50   51                                             
CONECT   17   15   18   52   53                                             
CONECT   18   17   19   54   55                                             
CONECT   19   36   18   20   56                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   23   20                                                       
CONECT   23   24   22   35   57                                             
CONECT   24   23   32   26   25                                             
CONECT   25   24   58                                                       
CONECT   26   28   24   27   59                                             
CONECT   27   26   60                                                       
CONECT   28   31   26   29   61                                             
CONECT   29   28   30                                                       
CONECT   30   29   62   63   64                                             
CONECT   31   32   28                                                       
CONECT   32   24   31   33   65                                             
CONECT   33   32   34                                                       
CONECT   34   33   66   67   68                                             
CONECT   35   36   23   69   70                                             
CONECT   36   19   14   35   37                                             
CONECT   37   36   71   72   73                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   32                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
    1.2781    6.8272    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    5.5011    2.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    4.5325    3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    4.7327    4.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    3.1572    2.7796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8329    2.2410    4.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    0.8867    3.6759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2359    0.0738    4.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.0179    4.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -1.8699    6.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.2609    3.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.2665    2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -0.8356    2.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    1.1408    1.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7761    2.5025    1.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2439    2.3317    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    3.4165    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    2.7274   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.4644   -1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6624    0.8660   -2.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    1.4460   -3.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -0.3094   -2.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.2916   -1.8053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5102   -2.1023   -2.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6107   -1.1847   -2.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -2.8767   -3.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3707   -2.0397   -4.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -3.8935   -3.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0572   -5.0403   -4.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -6.0033   -4.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -4.1999   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -3.2519   -1.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2182   -3.8866   -0.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -4.8123    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.6686   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.4278   -0.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9133   -0.2061   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    7.0742    3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    7.5199    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    6.9343    2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    3.3061    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    2.0969    4.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    2.7251    4.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    1.0407    3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.1785    6.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.3161    6.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -2.7670    5.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    1.3977    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    2.1826    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.4950    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    3.2294    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    4.3022    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    3.7862    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    3.4379   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    2.4979   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.7955   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -1.9631   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -0.7567   -3.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -3.3792   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -2.6247   -5.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -3.4644   -3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -6.8327   -4.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -6.3957   -3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -5.5714   -4.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -2.8863   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -4.3024    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554   -5.6157   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -5.2531    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.2251   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -1.4583    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.5034    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.6310   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -1.0253    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 32  1  0
 36 19  1  0
 15 14  1  0
 14 36  1  0
 15 17  1  0
 32 31  1  0
 31 28  1  0
 28 26  1  0
 26 24  1  0
 17 18  1  0
 32 33  1  0
 19 18  1  0
 28 29  1  0
 36 35  1  0
  7  8  1  0
 15  5  1  0
  5  3  1  0
 14 12  1  0
 24 25  1  6
 12  7  1  0
 26 27  1  0
  7  6  1  0
 29 30  1  0
  6  5  1  0
 33 34  1  0
 19 20  1  0
 20 21  2  0
 14 48  1  6
  3  4  2  0
 22 23  1  0
  3  2  1  0
 19 56  1  6
  2  1  1  0
 23 35  1  0
  8  9  1  0
 15 16  1  1
  9 10  1  0
 22 20  1  0
  9 11  2  0
 36 37  1  1
 12 13  2  0
  5 41  1  6
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 23 57  1  1
 35 69  1  0
 35 70  1  0
  7 44  1  6
  6 42  1  0
  6 43  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 32 65  1  1
 28 61  1  6
 26 59  1  1
 25 58  1  0
 27 60  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₁₂

Average Mass

528.5510 Da

Monoisotopic Mass

528.22068 Da

IUPAC Name

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-[(2R,3S,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

Traditional Name

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-[(2R,3S,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4,10-dioxo-octahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@@]([H])(OC([H])([H])[H])O[C@@]([H])(OC([H])([H])[H])[C@@]1(O[H])[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/C25H36O12/c1-11(26)35-14-9-13(19(29)32-4)23(2)8-7-12-20(30)36-15(10-24(12,3)17(23)16(14)27)25(31)18(28)21(33-5)37-22(25)34-6/h12-15,17-18,21-22,28,31H,7-10H2,1-6H3/t12-,13-,14-,15-,17-,18+,21-,22+,23-,24-,25+/m0/s1

InChI Key

QEBAQEQKIKWXTO-QYGCUGILSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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 divinorum	JEOL database	Harding, W. W., et al, Org. Lett. 7, 3017 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Naphthopyran
Glycosyl compound
O-glycosyl compound
Naphthalene
Pentose monosaccharide
Tricarboxylic acid or derivatives
Alpha-acyloxy ketone
Delta valerolactone
Delta_valerolactone
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Tetrahydrofuran
Methyl ester
Secondary alcohol
Lactone
Ketone
1,2-diol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.66	ALOGPS
logP	0.53	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.07	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	121.32 m³·mol⁻¹	ChemAxon
Polarizability	53.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9641524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11466688

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Harding, W. W., et al. (2005). Harding, W. W., et al, Org. Lett. 7, 3017 (2005). Org. Lett..

Showing NP-Card for salvinicin A (NP0038912)

MOL for NP0038912 (salvinicin A)

3D MOL for NP0038912 (salvinicin A)

3D SDF for NP0038912 (salvinicin A)

3D-SDF for NP0038912 (salvinicin A)

PDB for NP0038912 (salvinicin A)

3D PDB for NP0038912 (salvinicin A)

SMILES for NP0038912 (salvinicin A)

INCHI for NP0038912 (salvinicin A)

Structure for NP0038912 (salvinicin A)

3D Structure for NP0038912 (salvinicin A)