NP-MRD: Showing NP-Card for (1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one (NP0324354)

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Record Information

Version

2.0

Created at

2022-09-12 04:23:00 UTC

Updated at

2022-09-12 04:23:00 UTC

NP-MRD ID

NP0324354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one

Description

(1R,2R,7R,10R,11S,14R,15S,16R,18S)-16-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Nonadec-4-en-9-one 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. (1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one is found in Withania coagulans. Based on a literature review very few articles have been published on (1R,2R,7R,10R,11S,14R,15S,16R,18S)-16-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Nonadec-4-en-9-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206232D          

 46 52  0  0  1  0            999 V2000
    1.8455   -3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -2.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -1.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.0873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3189   -0.3090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0378   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    0.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    1.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7380    1.2353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4475    2.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.1745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0185   -0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    0.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8433    0.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3742    1.1677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7274    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1920    2.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7815   -0.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
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 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  1  0  0  0
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 26 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  1  0  0  0
  8 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  END

     RDKit          3D

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 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 46  2  1  0
 16  9  1  0
 44 22  1  0
 39 30  1  0
 18 12  1  0
 44 26  1  0
 23 12  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  8 53  1  1
 46 93  1  0
 46 94  1  0
 10 54  1  0
 10 55  1  0
 10 56  1  0
 13 57  1  6
 14 58  1  0
 15 59  1  0
 15 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  1
 23 70  1  6
 24 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  1
 41 88  1  0
 41 89  1  0
 45 90  1  0
 45 91  1  0
 45 92  1  0
 30 77  1  1
 32 78  1  1
 33 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  6
 36 83  1  0
 37 84  1  6
 38 85  1  0
 39 86  1  6
 40 87  1  0
M  END


  Mrv1652309122206232D          

 46 52  0  0  1  0            999 V2000
    1.8455   -3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -2.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -1.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.0873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3189   -0.3090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0378   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    0.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    1.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7380    1.2353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4475    2.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.1745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0185   -0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    0.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5575    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    0.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3742    1.1677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7274    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    0.6898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1324    0.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    1.5023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0165    2.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697    2.9265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9006    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    3.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    2.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5452    3.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611    2.3148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    2.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3079    1.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7770    0.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570   -0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815   -0.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  1  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 26 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  1  0  0  0
  8 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C)C(=O)O[C@H](C1)[C@@]1(C)O[C@@]23[C@@H](O)C[C@]1(O)[C@@]2(C)CC[C@H]1[C@H]3CC=C2C[C@H](CC(=O)[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O12/c1-15-10-24(45-28(41)16(15)2)32(5)33(42)13-23(37)34(46-32)20-7-6-17-11-18(43-29-27(40)26(39)25(38)21(14-35)44-29)12-22(36)31(17,4)19(20)8-9-30(33,34)3/h6,18-21,23-27,29,35,37-40,42H,7-14H2,1-5H3/t18-,19+,20-,21-,23+,24-,25-,26+,27-,29-,30-,31+,32-,33+,34+/m1/s1

> <INCHI_KEY>
ANASGKSCMVYISY-NDLPJMTCSA-N

> <FORMULA>
C34H48O12

> <MOLECULAR_WEIGHT>
648.746

> <EXACT_MASS>
648.314576986

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.58779413471784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,10R,11S,14R,15S,16R,18S)-16-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0^{1,14}.0^{2,11}.0^{5,10}]nonadec-4-en-9-one

> <JCHEM_LOGP>
0.37506684833333254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.866167246507686

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.15009469986836

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354423346

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
160.52560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,10R,11S,14R,15S,16R,18S)-16-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0^{1,14}.0^{2,11}.0^{5,10}]nonadec-4-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.445  -5.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.442  -4.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.929  -4.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.418  -6.388   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.074  -3.766   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.587  -4.050   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.437  -2.313   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.951  -2.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.462  -0.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.804  -1.332   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.439   0.613   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.897   2.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.378   2.306   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.835   3.747   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.400   1.116   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.943  -0.326   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.035  -1.516   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.238   0.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.041   1.632   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.113  -0.604   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.648  -0.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.307   0.913   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.432   2.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.091   3.571   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.626   3.696   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.502   2.430   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.037   2.554   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.912   1.288   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.447   1.413   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.106   2.804   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.231   4.071   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.890   5.463   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.014   6.730   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.480   6.605   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.425   5.588   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.084   6.980   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.301   4.321   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.836   4.446   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.641   2.929   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.517   1.662   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.253  -0.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.718  -0.229   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.059  -1.621   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.842   1.038   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.183  -0.354   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.953  -3.199   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   46                                                  
CONECT    9    8   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   18   23                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    9   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   12   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   28   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   26   22   45                                             
CONECT   45   44                                                            
CONECT   46    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₂

Average Mass

648.7460 Da

Monoisotopic Mass

648.31458 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C(C)C(=O)O[C@H](C1)[C@@]1(C)O[C@@]23[C@@H](O)C[C@]1(O)[C@@]2(C)CC[C@H]1[C@H]3CC=C2C[C@H](CC(=O)[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H48O12/c1-15-10-24(45-28(41)16(15)2)32(5)33(42)13-23(37)34(46-32)20-7-6-17-11-18(43-29-27(40)26(39)25(38)21(14-35)44-29)12-22(36)31(17,4)19(20)8-9-30(33,34)3/h6,18-21,23-27,29,35,37-40,42H,7-14H2,1-5H3/t18-,19+,20-,21-,23+,24-,25-,26+,27-,29-,30-,31+,32-,33+,34+/m1/s1

InChI Key

ANASGKSCMVYISY-NDLPJMTCSA-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
Withania coagulans	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
Steroidal glycoside
Diterpene lactone
Diterpenoid
1-oxosteroid
Oxosteroid
Terpene glycoside
Naphthofuran
Glycosyl compound
O-glycosyl compound
Dihydropyranone
Monosaccharide
Oxane
Pyran
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Acetal
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Carbonyl group
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

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

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

162915916

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one (NP0324354)

MOL for NP0324354 ((1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

3D MOL for NP0324354 ((1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

3D SDF for NP0324354 ((1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

3D-SDF for NP0324354 ((1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

PDB for NP0324354 ((1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

3D PDB for NP0324354 ((1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

SMILES for NP0324354 ((1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

INCHI for NP0324354 ((1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

Structure for NP0324354 ((1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

3D Structure for NP0324354 ((1r,2r,7r,10r,11s,14r,15s,16r,18s)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15,18-dihydroxy-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)