NP-MRD: Showing NP-Card for (1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one (NP0178847)

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Record Information

Version

2.0

Created at

2022-09-03 16:55:18 UTC

Updated at

2022-09-03 16:55:18 UTC

NP-MRD ID

NP0178847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one

Description

(1R,2R,5S,10S,11S,14S,15R)-14-[(2S,5Z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-17-one belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. (1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one is found in Hemsleya panacis-scandens. Based on a literature review very few articles have been published on (1R,2R,5S,10S,11S,14S,15R)-14-[(2S,5Z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-17-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218552D          

 45 49  0  0  1  0            999 V2000
   -5.7698   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2314    1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9652   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7825   -0.5301    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  6  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
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 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 21 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 18 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  6  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
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   -7.8197    1.0736   -0.9238 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 44 45  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  6  9  1  0
  9 10  1  0
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 11 12  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
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 26 27  1  0
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 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 18 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  1
 42  9  1  0
 42 12  1  0
 37 14  1  0
 34 17  1  0
 32 23  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 44101  1  0
 44102  1  0
 45103  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  9 58  1  6
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  1
 15 67  1  0
 15 68  1  0
 16 69  1  0
 18 70  1  6
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  6
 23 76  1  6
 25 77  1  6
 26 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  1
 29 82  1  0
 30 83  1  6
 31 84  1  0
 32 85  1  1
 33 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
M  END


  Mrv1652309032218552D          

 45 49  0  0  1  0            999 V2000
   -5.7698   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4480   -0.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.1885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6995    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3238    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.1097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8844   -1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8207   -2.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9652   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7825   -0.5301    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  6  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 21 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 18 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  6  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CO)=C\CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-20(18-37)9-8-15-35(6,43)24-14-16-33(4)25-12-10-21-22(36(25,7)26(39)17-34(24,33)5)11-13-27(32(21,2)3)45-31-30(42)29(41)28(40)23(19-38)44-31/h9-10,22-25,27-31,37-38,40-43H,8,11-19H2,1-7H3/b20-9-/t22-,23-,24+,25+,27+,28-,29+,30-,31+,33+,34-,35+,36+/m1/s1

> <INCHI_KEY>
BHGPYRWYIIFMBM-OZTMLBANSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.851

> <EXACT_MASS>
634.408083448

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.55461096837175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,10S,11S,14S,15R)-14-[(2S,5Z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_LOGP>
2.7162329569999972

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199939139002485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210517811462658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22244070116684

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
171.37460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11S,14S,15R)-14-[(2S,5Z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.770  -3.421   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.190  -1.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.664  -1.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.559  -0.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.398  -0.418   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.829  -2.308   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.960  -2.978   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.436  -1.529   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.429  -0.352   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.906   1.096   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.899   2.274   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.945  -0.623   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.938   0.554   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.468  -2.071   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.984  -2.342   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.475  -3.249   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.999  -4.697   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.135  -0.779   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -12.661  -0.990   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   42                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   42                                             
CONECT   13   12                                                            
CONECT   14   12   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19   37                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   21   17   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   18   14   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    9   12   43                                             
CONECT   43   42                                                            
CONECT   44    2   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₉

Average Mass

634.8510 Da

Monoisotopic Mass

634.40808 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(CO)=C\CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI Identifier

InChI=1S/C36H58O9/c1-20(18-37)9-8-15-35(6,43)24-14-16-33(4)25-12-10-21-22(36(25,7)26(39)17-34(24,33)5)11-13-27(32(21,2)3)45-31-30(42)29(41)28(40)23(19-38)44-31/h9-10,22-25,27-31,37-38,40-43H,8,11-19H2,1-7H3/b20-9-/t22-,23-,24+,25+,27+,28-,29+,30-,31+,33+,34-,35+,36+/m1/s1

InChI Key

BHGPYRWYIIFMBM-OZTMLBANSA-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
Hemsleya panacis-scandens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
26-hydroxysteroid
20-hydroxysteroid
Hydroxysteroid
14-alpha-methylsteroid
11-oxosteroid
Oxosteroid
Delta-5-steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty alcohol
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	2.72	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.37 m³·mol⁻¹	ChemAxon
Polarizability	71.55 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

163087621

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one (NP0178847)

MOL for NP0178847 ((1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D MOL for NP0178847 ((1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D SDF for NP0178847 ((1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D-SDF for NP0178847 ((1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

PDB for NP0178847 ((1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D PDB for NP0178847 ((1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

SMILES for NP0178847 ((1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

INCHI for NP0178847 ((1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

Structure for NP0178847 ((1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D Structure for NP0178847 ((1s,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,5z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)