NP-MRD: Showing NP-Card for 1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate (NP0253862)

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Record Information

Version

2.0

Created at

2022-09-07 17:51:28 UTC

Updated at

2022-09-07 17:51:28 UTC

NP-MRD ID

NP0253862

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate

Description

1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated. 1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside has been detected, but not quantified in, fruits. 1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate is found in Physalis peruviana. This could make 1-acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241217412D          

 47 52  0  0  0  0            999 V2000
    0.6833    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2603   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1187    3.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0574    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2603   -3.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 26 32  1  0  0  0  0
 28 29  1  0  0  0  0
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 33 37  1  0  0  0  0
 34 35  2  0  0  0  0
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 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
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 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
 28 30  1  0
 18  9  1  0
 42 33  1  0
 28 45  1  0
 25 24  1  0
 46 21  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 31 81  1  1
 30 80  1  6
 43 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  6
 24 71  1  6
 23 69  1  0
 23 70  1  0
 22 68  1  0
 20 66  1  0
 20 67  1  0
  7 54  1  6
  6 52  1  0
  6 53  1  0
  5 51  1  1
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47 99  1  0
 47100  1  0
 47101  1  0
 25 72  1  1
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
  9 55  1  6
 11 56  1  1
 12 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  1
 15 61  1  0
 16 62  1  1
 17 63  1  0
 18 64  1  1
 19 65  1  0
 33 85  1  6
 34 86  1  0
 34 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
M  END


  Mrv0541 02241217412D          

 47 52  0  0  0  0            999 V2000
    0.6833    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    1.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    3.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    3.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    4.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    3.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -2.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -3.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -3.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -4.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -4.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -3.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  2  0  0  0  0
 26 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253862

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2C3CC=C4CC(CC(OC(C)=O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CC(C)=C(CO)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O11/c1-17-12-27(46-33(43)23(17)15-37)18(2)24-8-9-25-22-7-6-20-13-21(45-34-32(42)31(41)30(40)28(16-38)47-34)14-29(44-19(3)39)36(20,5)26(22)10-11-35(24,25)4/h6,18,21-22,24-32,34,37-38,40-42H,7-16H2,1-5H3

> <INCHI_KEY>
SKADEWVNQSRPEJ-UHFFFAOYSA-N

> <FORMULA>
C36H54O11

> <MOLECULAR_WEIGHT>
662.8074

> <EXACT_MASS>
662.36661257

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.13642223617617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.8173166159999985

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.191927917715464

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209618148737801

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8538493304385115

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
170.37740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.275   4.167   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.114   2.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.218   3.404   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.553   2.634   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.553   1.095   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.218   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.114   1.095   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.579   0.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.485   1.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.579   3.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.054   4.575   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.966   5.666   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.218  -1.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.553  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.887  -1.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.219  -1.985   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.554  -1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.554   0.325   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.887   1.865   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.887   0.325   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.219   1.095   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.219   2.634   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.555   7.321   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.080   5.856   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.574   5.537   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.545   6.682   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.019   8.145   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.128   2.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.099   4.072   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.592   3.751   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.561   4.896   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.038   6.361   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.886  -1.985   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.554   3.404   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.554   4.944   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.886   2.634   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.886  -3.525   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.220  -4.295   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.220  -5.835   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.886  -6.605   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.554  -5.835   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.554  -4.295   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.555  -6.605   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.555  -8.145   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.886  -8.145   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.219  -6.605   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.219  -3.525   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   13                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10   12   31                                                  
CONECT   12   11                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   21                                                       
CONECT   19   20                                                            
CONECT   20    5   15   19   21                                             
CONECT   21   18   20   22                                                  
CONECT   22   21   34                                                       
CONECT   23   24                                                            
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   25   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   11   30   32                                                  
CONECT   32   26   31                                                       
CONECT   33   17   37                                                       
CONECT   34   22   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   46                                                  
CONECT   42   37   41   47                                                  
CONECT   43   39   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   41                                                            
CONECT   47   42                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
14-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetic acid	Generator

Chemical Formula

C₃₆H₅₄O₁₁

Average Mass

662.8074 Da

Monoisotopic Mass

662.36661 Da

IUPAC Name

14-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

Traditional Name

14-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C1CCC2C3CC=C4CC(CC(OC(C)=O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CC(C)=C(CO)C(=O)O1

InChI Identifier

InChI=1S/C36H54O11/c1-17-12-27(46-33(43)23(17)15-37)18(2)24-8-9-25-22-7-6-20-13-21(45-34-32(42)31(41)30(40)28(16-38)47-34)14-29(44-19(3)39)36(20,5)26(22)10-11-35(24,25)4/h6,18,21-22,24-32,34,37-38,40-42H,7-16H2,1-5H3

InChI Key

SKADEWVNQSRPEJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Physalis peruviana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolide glycosides and derivatives

Alternative Parents

Substituents

Withanolide-glycoside
Diterpene glycoside
26-hydroxysteroid
Steroidal glycoside
Steroid ester
Diterpene lactone
Diterpenoid
Delta-5-steroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Dihydropyranone
Pyran
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Alcohol
Carbonyl group
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	2.11	ALOGPS
logP	1.82	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.38 m³·mol⁻¹	ChemAxon
Polarizability	74.14 Å³	ChemAxon
Number of Rings	6	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

HMDB0033729

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011852

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85228887

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate (NP0253862)

MOL for NP0253862 (1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D MOL for NP0253862 (1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D SDF for NP0253862 (1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D-SDF for NP0253862 (1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

PDB for NP0253862 (1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D PDB for NP0253862 (1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

SMILES for NP0253862 (1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

INCHI for NP0253862 (1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

Structure for NP0253862 (1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D Structure for NP0253862 (1-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)