NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (NP0284641)

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Record Information

Version

2.0

Created at

2022-09-09 12:26:56 UTC

Updated at

2022-09-09 12:26:56 UTC

NP-MRD ID

NP0284641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Description

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-17-hydroxy-8-(2-hydroxyacetyl)-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is found in Eugenia florida. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-17-hydroxy-8-(2-hydroxyacetyl)-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214262D          

 45 50  0  0  1  0            999 V2000
    4.5017    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0293   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7593    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2276   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2921    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7871    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    2.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9203    2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    2.8404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2344    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5863    4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9481    4.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.0378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9581    3.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2590    1.9020    0.0000 C   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  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  1  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 18 44  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
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   -7.6686   -0.9996    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  1  0
  4  5  1  0
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 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 10  2  1  0
 44 13  1  0
 40 31  1  0
 15  8  1  0
 44 18  1  0
 27 19  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  6
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  6
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  1
 19 75  1  6
 20 76  1  1
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 31 84  1  1
 33 85  1  1
 34 86  1  0
 34 87  1  0
 35 88  1  0
 36 89  1  6
 37 90  1  0
 38 91  1  1
 39 92  1  0
 40 93  1  6
 41 94  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
M  END


  Mrv1652309092214262D          

 45 50  0  0  1  0            999 V2000
    4.5017    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0293   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7593    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2276   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7871    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    2.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9203    2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    2.8404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2344    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    3.5991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5863    4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    3.6978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9481    4.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.0378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9581    3.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2590    1.9020    0.0000 C   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  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  1  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 18 44  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0284641

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O10/c1-31(2)22-9-12-34(5)23(32(22,3)11-10-24(31)39)7-6-19-25-18(20(38)16-36)8-13-35(25,15-14-33(19,34)4)30(43)45-29-28(42)27(41)26(40)21(17-37)44-29/h18-19,21-29,36-37,39-42H,6-17H2,1-5H3/t18-,19+,21+,22-,23+,24-,25+,26+,27-,28+,29-,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
PLXXELYYJOUNNL-GSNRUCFYSA-N

> <FORMULA>
C35H56O10

> <MOLECULAR_WEIGHT>
636.823

> <EXACT_MASS>
636.387348003

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
69.78605708007241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-17-hydroxy-8-(2-hydroxyacetyl)-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate

> <JCHEM_LOGP>
2.435831929999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.11976002875408

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.186935277233923

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350025657014378

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
163.0742

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-17-hydroxy-8-(2-hydroxyacetyl)-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       8.403   3.628   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.694   2.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.133   2.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.484   0.793   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.024   0.817   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.734  -0.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.194  -0.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.404   0.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.655  -0.599   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.154   2.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.364   3.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.824   3.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.074   2.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.284   3.367   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.864   0.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.115  -0.622   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.575  -0.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.785   0.676   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.245   0.653   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.768  -0.507   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.425  -2.008   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.047  -2.462   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.554  -3.056   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.025  -2.603   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.184   0.098   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.047   1.632   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.545   1.975   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.469   3.207   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.864   4.623   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.998   3.022   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.922   4.254   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.451   4.070   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.375   5.302   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.904   5.118   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.509   3.702   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.770   6.718   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.694   7.950   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.241   6.903   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.636   8.319   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.317   5.671   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.788   5.855   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.204   3.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.744   3.343   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.534   2.022   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.350   3.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   15                                             
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   44                                             
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   19   28   42                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   27   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   18   13   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-17-hydroxy-8-(2-hydroxyacetyl)-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0,.0,.0,]henicosane-5-carboxylic acid	Generator

Chemical Formula

C₃₅H₅₆O₁₀

Average Mass

636.8230 Da

Monoisotopic Mass

636.38735 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C35H56O10/c1-31(2)22-9-12-34(5)23(32(22,3)11-10-24(31)39)7-6-19-25-18(20(38)16-36)8-13-35(25,15-14-33(19,34)4)30(43)45-29-28(42)27(41)26(40)21(17-37)44-29/h18-19,21-29,36-37,39-42H,6-17H2,1-5H3/t18-,19+,21+,22-,23+,24-,25+,26+,27-,28+,29-,32-,33+,34+,35-/m0/s1

InChI Key

PLXXELYYJOUNNL-GSNRUCFYSA-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
Eugenia florida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
18-oxosteroid
Oxosteroid
Steroid
Hexose monosaccharide
Oxane
Monosaccharide
Cyclic alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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	2.44	ChemAxon
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.07 m³·mol⁻¹	ChemAxon
Polarizability	69.79 Å³	ChemAxon
Number of Rings	6	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

162955773

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (NP0284641)

MOL for NP0284641 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

3D MOL for NP0284641 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

3D SDF for NP0284641 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

3D-SDF for NP0284641 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

PDB for NP0284641 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

3D PDB for NP0284641 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

SMILES for NP0284641 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

INCHI for NP0284641 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

Structure for NP0284641 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

3D Structure for NP0284641 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)