NP-MRD: Showing NP-Card for 6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+ (NP0031602)

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Record Information

Version

2.0

Created at

2021-06-19 22:38:11 UTC

Updated at

2021-06-30 00:00:17 UTC

NP-MRD ID

NP0031602

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+

Provided By

JEOL Database JEOL Logo

Description

6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+ is found in Withania somnifera. 6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+ was first documented in 2005 (Misra, L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100383D          

 75 80  0  0  0  0            999 V2000
    7.0464    1.4608    3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.7150    2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -0.4383    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006   -1.2255    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823   -1.0140    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -1.9058   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -0.4961    0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    0.2879    1.0540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8373    0.8294    0.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1143    1.7631   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -0.3384    0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4020   -1.1321   -0.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -1.2844    1.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.4912    1.0628    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    2.1094    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    1.1619    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -3.0817    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115   -2.9025    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
    7.0464    1.4608    3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.7150    2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -0.4383    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0823   -1.0140    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5935    1.9129    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0
 15 14  1  0
 14 13  1  0
 11 20  1  0
 29 30  1  0
  2  1  1  0
 22 24  1  0
  3  4  1  0
 22 30  1  0
  5  6  2  0
 20 21  1  6
  8  9  1  0
 22 23  1  1
 35  8  1  0
 24 25  2  0
 26 27  1  0
  9 11  1  0
 27 28  1  0
 22 17  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 34 33  1  0
 11 13  1  0
 32 34  1  0
 11 12  1  6
 35 74  1  0
 35 75  1  0
  8 42  1  1
  9 43  1  1
 10 44  1  0
 10 45  1  0
 10 46  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  1
 29 69  1  0
 29 70  1  0
 32 72  1  6
 34 73  1  6
 17 54  1  1
 16 53  1  1
 19 57  1  0
 19 58  1  0
 18 55  1  0
 18 56  1  0
 15 52  1  6
 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 28 68  1  0
 31 71  1  0
 12 47  1  0
M  END


  Mrv1652306202100383D          

 75 80  0  0  0  0            999 V2000
    7.0464    1.4608    3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.7150    2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -0.4383    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006   -1.2255    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823   -1.0140    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -1.9058   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -0.4961    0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    0.2879    1.0540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8373    0.8294    0.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1143    1.7631   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -0.3384    0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4020   -1.1321   -0.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -1.2844    1.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2729   -1.9438    1.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3866   -1.3132   -0.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9250   -1.2643    0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4252   -0.0870    0.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7569    1.2414    0.5035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2306    1.1418    0.5579 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3644    0.0381   -0.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2563    0.4447   -1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -0.0488    1.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4360    1.1404    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -1.3035    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -1.4950    2.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -2.3465    1.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4566   -1.7425    0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8191   -2.6398   -0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -0.3594   -0.2446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7136   -0.0007   -0.3815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7098    1.3460   -0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512   -0.8742   -1.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9135   -0.2305   -2.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -1.4064   -1.2795 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1054    1.3697    1.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1675    2.5141    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439    1.0814    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    1.4118    4.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776   -0.9379    2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8104   -1.0994    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584   -2.2922    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -0.3849    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    1.4340    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    2.3555   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    2.4997   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    1.2114   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.2513   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -2.0540    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -0.7296    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -1.8001    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -3.0264    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525   -1.9801   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -2.1854    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.2886    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    1.5767   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    2.0339    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.9740    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.1168    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    0.7428   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    1.2957   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -0.3753   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    1.0628    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    2.1094    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    1.1619    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -3.0817    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115   -2.9025    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3113   -1.6897    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6906   -2.3647   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    0.3916    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042   -0.2606   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569    1.4104   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.3684   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.3097   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    2.0919    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    1.9129    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 16  1  0  0  0  0
 17 16  1  0  0  0  0
 35  2  1  0  0  0  0
  9 10  1  0  0  0  0
  8  7  1  0  0  0  0
  7  5  1  0  0  0  0
 17 18  1  0  0  0  0
 16 15  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  2  0  0  0  0
 26 24  1  0  0  0  0
 27 29  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 11 20  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 22 24  1  0  0  0  0
  3  4  1  0  0  0  0
 22 30  1  0  0  0  0
  5  6  2  0  0  0  0
 20 21  1  6  0  0  0
  8  9  1  0  0  0  0
 22 23  1  1  0  0  0
 35  8  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
  9 11  1  0  0  0  0
 27 28  1  0  0  0  0
 22 17  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 11 13  1  0  0  0  0
 32 34  1  0  0  0  0
 11 12  1  6  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
  8 42  1  1  0  0  0
  9 43  1  1  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  1  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 32 72  1  6  0  0  0
 34 73  1  6  0  0  0
 17 54  1  1  0  0  0
 16 53  1  1  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 15 52  1  6  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 28 68  1  0  0  0  0
 31 71  1  0  0  0  0
 12 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C(=O)[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(O[H])[C@]([H])(C([H])([H])[H])[C@@]4([H])OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@]3([H])[C@]3([H])O[C@]3([H])[C@@]2(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O7/c1-13-10-19(34-24(31)14(13)2)15(3)27(32)9-7-17-21-18(6-8-25(17,27)4)26(5)20(30)11-16(29)12-28(26,33)23-22(21)35-23/h15-19,21-23,29,32-33H,6-12H2,1-5H3/t15-,16+,17+,18-,19+,21+,22+,23+,25-,26-,27+,28+/m1/s1

> <INCHI_KEY>
LYTPPHMBCJHGQC-LVDUVBTRSA-N

> <FORMULA>
C28H40O7

> <MOLECULAR_WEIGHT>
488.621

> <EXACT_MASS>
488.277403628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.54984490965601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,7R,10S,11R,14R,15S,18S)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-5,7,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadecan-9-one

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
2.3656199403333322

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.10508451452261

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072888393696953

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8058397793380028

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
127.30489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,7R,10S,11R,14R,15S,18S)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,7,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadecan-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
    7.0464    1.4608    3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.7150    2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -0.4383    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006   -1.2255    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823   -1.0140    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -1.9058   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -0.4961    0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    0.2879    1.0540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8373    0.8294    0.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1143    1.7631   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -0.3384    0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4020   -1.1321   -0.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -1.2844    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -1.9438    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -1.3132   -0.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9250   -1.2643    0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4252   -0.0870    0.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7569    1.2414    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    1.1418    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    0.0381   -0.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2563    0.4447   -1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -0.0488    1.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4360    1.1404    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -1.3035    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -1.4950    2.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -2.3465    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -1.7425    0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8191   -2.6398   -0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -0.3594   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -0.0007   -0.3815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7098    1.3460   -0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512   -0.8742   -1.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9135   -0.2305   -2.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -1.4064   -1.2795 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1054    1.3697    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675    2.5141    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439    1.0814    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    1.4118    4.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776   -0.9379    2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8104   -1.0994    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584   -2.2922    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -0.3849    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    1.4340    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    2.3555   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    2.4997   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    1.2114   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.2513   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -2.0540    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -0.7296    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -1.8001    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -3.0264    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525   -1.9801   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -2.1854    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.2886    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    1.5767   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    2.0339    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.9740    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.1168    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    0.7428   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    1.2957   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -0.3753   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    1.0628    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    2.1094    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    1.1619    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -3.0817    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115   -2.9025    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3113   -1.6897    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6906   -2.3647   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    0.3916    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042   -0.2606   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569    1.4104   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.3684   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.3097   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    2.0919    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    1.9129    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 16  1  0
 17 16  1  0
 35  2  1  0
  9 10  1  0
  8  7  1  0
  7  5  1  0
 17 18  1  0
 16 15  1  0
 20 19  1  0
 19 18  1  0
 20 15  1  0
  5  3  1  0
  3  2  2  0
 26 24  1  0
 27 29  1  0
 15 14  1  0
 14 13  1  0
 11 20  1  0
 29 30  1  0
  2  1  1  0
 22 24  1  0
  3  4  1  0
 22 30  1  0
  5  6  2  0
 20 21  1  6
  8  9  1  0
 22 23  1  1
 35  8  1  0
 24 25  2  0
 26 27  1  0
  9 11  1  0
 27 28  1  0
 22 17  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 34 33  1  0
 11 13  1  0
 32 34  1  0
 11 12  1  6
 35 74  1  0
 35 75  1  0
  8 42  1  1
  9 43  1  1
 10 44  1  0
 10 45  1  0
 10 46  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  1
 29 69  1  0
 29 70  1  0
 32 72  1  6
 34 73  1  6
 17 54  1  1
 16 53  1  1
 19 57  1  0
 19 58  1  0
 18 55  1  0
 18 56  1  0
 15 52  1  6
 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 28 68  1  0
 31 71  1  0
 12 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       7.046   1.461   3.227  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.362   0.715   2.116  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.793  -0.438   1.560  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.001  -1.226   1.982  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.082  -1.014   0.377  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.578  -1.906  -0.300  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.865  -0.496   0.067  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.173   0.288   1.054  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.837   0.829   0.450  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.114   1.763  -0.737  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.845  -0.338   0.072  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.402  -1.132  -0.985  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.635  -1.284   1.274  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.273  -1.944   1.103  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.387  -1.313  -0.134  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.925  -1.264   0.031  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.425  -0.087   0.902  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.757   1.241   0.503  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.231   1.142   0.558  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.364   0.038  -0.344  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.256   0.445  -1.831  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.996  -0.049   1.005  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.436   1.140   1.901  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.443  -1.304   1.783  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.090  -1.495   2.950  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.264  -2.346   1.072  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.457  -1.742   0.353  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.819  -2.640  -0.699  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.207  -0.359  -0.245  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.714  -0.001  -0.382  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.710   1.346  -0.886  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.051  -0.874  -1.427  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.914  -0.231  -2.035  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.646  -1.406  -1.280  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.105   1.370   1.600  0.00  0.00           C+0
HETATM   36  H   UNK     0       7.168   2.514   2.951  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.044   1.081   3.458  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.444   1.412   4.140  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.378  -0.938   2.967  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.810  -1.099   1.256  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.758  -2.292   2.049  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.928  -0.385   1.885  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.372   1.434   1.239  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.229   2.356  -0.978  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.890   2.500  -0.516  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.426   1.211  -1.629  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.358  -1.251  -0.820  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.412  -2.054   1.337  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.632  -0.730   2.220  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.317  -1.800   2.015  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.377  -3.026   0.966  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.153  -1.980  -0.977  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.196  -2.185   0.567  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.057  -0.289   1.919  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.072   1.577  -0.486  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.051   2.034   1.200  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.053   0.974   1.604  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.190   2.117   0.284  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.755   0.743  -2.104  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.888   1.296  -2.082  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.539  -0.375  -2.500  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.491   1.063   2.186  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.298   2.109   1.412  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.863   1.162   2.836  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.620  -3.082   1.804  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.612  -2.902   0.390  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.311  -1.690   1.038  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.691  -2.365  -1.038  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.695   0.392   0.390  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.704  -0.261  -1.219  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.957   1.410  -1.506  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.736  -1.368  -2.105  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.385  -2.310  -1.818  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.410   2.092   0.837  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.593   1.913   2.402  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   35    3    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   39   40   41                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   35   42                                             
CONECT    9   10    8   11   43                                             
CONECT   10    9   44   45   46                                             
CONECT   11   20    9   13   12                                             
CONECT   12   11   47                                                       
CONECT   13   14   11   48   49                                             
CONECT   14   15   13   50   51                                             
CONECT   15   16   20   14   52                                             
CONECT   16   34   17   15   53                                             
CONECT   17   16   18   22   54                                             
CONECT   18   17   19   55   56                                             
CONECT   19   20   18   57   58                                             
CONECT   20   19   15   11   21                                             
CONECT   21   20   59   60   61                                             
CONECT   22   24   30   23   17                                             
CONECT   23   22   62   63   64                                             
CONECT   24   26   22   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27   65   66                                             
CONECT   27   29   26   28   67                                             
CONECT   28   27   68                                                       
CONECT   29   27   30   69   70                                             
CONECT   30   29   22   31   32                                             
CONECT   31   30   71                                                       
CONECT   32   30   33   34   72                                             
CONECT   33   32   34                                                       
CONECT   34   16   33   32   73                                             
CONECT   35    2    8   74   75                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
    7.0464    1.4608    3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.7150    2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -0.4383    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006   -1.2255    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823   -1.0140    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -1.9058   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -0.4961    0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    0.2879    1.0540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8373    0.8294    0.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1143    1.7631   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -0.3384    0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4020   -1.1321   -0.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -1.2844    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -1.9438    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -1.3132   -0.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9250   -1.2643    0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4252   -0.0870    0.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7569    1.2414    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    1.1418    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    0.0381   -0.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2563    0.4447   -1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -0.0488    1.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4360    1.1404    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -1.3035    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -1.4950    2.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -2.3465    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -1.7425    0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8191   -2.6398   -0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -0.3594   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -0.0007   -0.3815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7098    1.3460   -0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512   -0.8742   -1.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9135   -0.2305   -2.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -1.4064   -1.2795 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1054    1.3697    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675    2.5141    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439    1.0814    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    1.4118    4.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776   -0.9379    2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8104   -1.0994    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584   -2.2922    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -0.3849    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    1.4340    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    2.3555   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3578   -1.2513   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -2.0540    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -0.7296    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -1.8001    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -3.0264    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525   -1.9801   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -2.1854    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.2886    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0514    2.0339    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.9740    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.1168    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    0.7428   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    1.2957   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -0.3753   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    1.0628    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    2.1094    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    1.1619    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -3.0817    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115   -2.9025    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3113   -1.6897    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6906   -2.3647   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    0.3916    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042   -0.2606   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569    1.4104   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.3684   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.3097   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    2.0919    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    1.9129    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 16  1  0
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  7  5  1  0
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 12 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₇

Average Mass

488.6210 Da

Monoisotopic Mass

488.27740 Da

IUPAC Name

(1S,2S,4S,5R,7R,10S,11R,14R,15S,18S)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-5,7,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadecan-9-one

Traditional Name

(1S,2S,4S,5R,7R,10S,11R,14R,15S,18S)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,7,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadecan-9-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C(=O)[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(O[H])[C@]([H])(C([H])([H])[H])[C@@]4([H])OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@]3([H])[C@]3([H])O[C@]3([H])[C@@]2(O[H])C1([H])[H]

InChI Identifier

InChI=1S/C28H40O7/c1-13-10-19(34-24(31)14(13)2)15(3)27(32)9-7-17-21-18(6-8-25(17,27)4)26(5)20(30)11-16(29)12-28(26,33)23-22(21)35-23/h15-19,21-23,29,32-33H,6-12H2,1-5H3/t15-,16+,17+,18-,19+,21+,22+,23+,25-,26-,27+,28+/m1/s1

InChI Key

LYTPPHMBCJHGQC-LVDUVBTRSA-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
Withania somnifera	JEOL database	Misra, L., et al, Phytochemistry 66, 2702 (2005)

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	1.52	ALOGPS
logP	2.37	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.3 m³·mol⁻¹	ChemAxon
Polarizability	53.55 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Misra, L., et al. (2005). Misra, L., et al, Phytochemistry 66, 2702 (2005) . Phytochem..

Showing NP-Card for 6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+ (NP0031602)

MOL for NP0031602 (6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+)

3D MOL for NP0031602 (6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+)

3D SDF for NP0031602 (6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+)

3D-SDF for NP0031602 (6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+)

PDB for NP0031602 (6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+)

3D PDB for NP0031602 (6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+)

SMILES for NP0031602 (6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+)

INCHI for NP0031602 (6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+)

Structure for NP0031602 (6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+)

3D Structure for NP0031602 (6alpha,7alpha-epoxy-3beta,5alpha,17alpha-trihydroxy-1-oxo-witha-24-enolid+)