NP-MRD: Showing NP-Card for (1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0233435)

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Record Information

Version

2.0

Created at

2022-09-06 15:02:21 UTC

Updated at

2022-09-06 15:02:22 UTC

NP-MRD ID

NP0233435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one

Description

Petunioside D belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one is found in Petunia hybrida. (1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one was first documented in 1994 (PMID: 7765367). Based on a literature review very few articles have been published on Petunioside D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217022D          

 44 48  0  0  1  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.7355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2643    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    1.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183    1.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819   -2.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -0.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8864   -0.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -0.3415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8737    0.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2392    0.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24  2  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
   -0.1917   -0.1381   -3.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -0.0131   -2.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8089   -0.1982   -1.6372 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9740    2.0589   -2.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0847    2.7598   -2.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 55  1  0
  9 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 13 63  1  1
 15 64  1  1
 16 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  1
 19 69  1  0
 20 70  1  1
 21 71  1  0
 22 72  1  6
 23 73  1  0
 24 74  1  6
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  6
 28 80  1  1
 43 97  1  6
 44 98  1  0
 42 95  1  0
 42 96  1  0
 40 94  1  0
 37 93  1  0
 36 92  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 29 81  1  6
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
M  END


  Mrv1652309062217022D          

 44 48  0  0  1  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.7355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2643    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    1.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183    1.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819   -2.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -0.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8864   -0.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -0.3415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8737    0.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2392    0.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24  2  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0233435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@@H](C[C@@](C)(O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O10/c1-17(24(15-34(6,42)31(2,3)41)43-30-29(40)28(39)27(38)25(16-35)44-30)20-7-8-21-26-22(10-12-33(20,21)5)32(4)11-9-19(36)13-18(32)14-23(26)37/h9,11,13,17,20-30,35,37-42H,7-8,10,12,14-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25+,26-,27+,28-,29+,30+,32-,33+,34+/m0/s1

> <INCHI_KEY>
ZVMFBTFEHMBRPO-MSUZJDKCSA-N

> <FORMULA>
C34H54O10

> <MOLECULAR_WEIGHT>
622.796

> <EXACT_MASS>
622.371697939

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.84471851435121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,9R,10S,11S,14R,15R)-14-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_LOGP>
0.951357598999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.081156721442532

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194683836923828

> <JCHEM_PKA_STRONGEST_BASIC>
-0.610754836310257

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
164.04890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,9R,10S,11S,14R,15R)-14-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.988   0.157   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.043   1.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.827   0.428   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.097   2.589   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.258   2.318   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.204   1.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.313   3.534   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.474   3.263   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.353  -2.485   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.823  -3.490   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.294  -4.496   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.820  -4.285   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.929  -1.853   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.455  -1.643   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.984  -0.637   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.564   0.789   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.513   0.368   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24    2   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   43                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   24   33                                             
CONECT   33   32                                                            
CONECT   34   29   35   36   41                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   34   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   28   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₄O₁₀

Average Mass

622.7960 Da

Monoisotopic Mass

622.37170 Da

IUPAC Name

(1S,2R,9R,10S,11S,14R,15R)-14-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]([C@@H](C[C@@](C)(O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C34H54O10/c1-17(24(15-34(6,42)31(2,3)41)43-30-29(40)28(39)27(38)25(16-35)44-30)20-7-8-21-26-22(10-12-33(20,21)5)32(4)11-9-19(36)13-18(32)14-23(26)37/h9,11,13,17,20-30,35,37-42H,7-8,10,12,14-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25+,26-,27+,28-,29+,30+,32-,33+,34+/m0/s1

InChI Key

ZVMFBTFEHMBRPO-MSUZJDKCSA-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
Petunia hybrida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Ergostane-skeleton
Ergosterol-skeleton
Steroidal glycoside
Trihydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
7-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-oxosteroid
3-oxo-delta-1,4-steroid
Delta-1,4-steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.95	ChemAxon
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.05 m³·mol⁻¹	ChemAxon
Polarizability	68.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

101670400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shingu K, Fujii H, Mizuki K, Ueda I, Yahara S, Nohara T: Ergostane glycosides from Petunia hybrida. Phytochemistry. 1994 Jul;36(5):1307-14. doi: 10.1016/s0031-9422(00)89657-0. [PubMed:7765367 ]
LOTUS database [Link]

Showing NP-Card for (1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0233435)

MOL for NP0233435 ((1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D MOL for NP0233435 ((1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D SDF for NP0233435 ((1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D-SDF for NP0233435 ((1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

PDB for NP0233435 ((1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D PDB for NP0233435 ((1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

SMILES for NP0233435 ((1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

INCHI for NP0233435 ((1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

Structure for NP0233435 ((1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D Structure for NP0233435 ((1r,3as,3bs,4r,9ar,9bs,11ar)-1-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)