NP-MRD: Showing NP-Card for (3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one (NP0219797)

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Record Information

Version

2.0

Created at

2022-09-05 20:54:38 UTC

Updated at

2022-09-05 20:54:38 UTC

NP-MRD ID

NP0219797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one

Description

(1R,2R,4S,5S,6S,9S,10R,13R,14R,19R)-11-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-one belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). (3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one is found in Glinus oppositifolius. Based on a literature review very few articles have been published on (1R,2R,4S,5S,6S,9S,10R,13R,14R,19R)-11-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222542D          

 43 48  0  0  1  0            999 V2000
    6.1454    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4920   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2840    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    3.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0576    3.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    4.6486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6777    5.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    4.6361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3275    5.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    3.9154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6125    1.0830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3860    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7139    1.9172    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
  5  2  1  1  0  0  0
  5  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
 10  8  1  1  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
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 20 21  1  1  0  0  0
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 41 42  1  0  0  0  0
 29 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END

     RDKit          3D

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 25  8  1  0
 42 29  1  0
 39 30  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  9 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  1
 11 60  1  6
 22 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  1
 26 76  1  6
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  6
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  6
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
 13 61  1  6
 15 62  1  0
 15 63  1  0
 16 64  1  1
 17 65  1  0
 18 66  1  1
 19 67  1  0
 20 68  1  1
 21 69  1  0
M  END


  Mrv1652309052222542D          

 43 48  0  0  1  0            999 V2000
    6.1454    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4920   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2840    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    3.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0576    3.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    4.6486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6777    5.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    4.6361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3275    5.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    3.9154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1307    3.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7139    1.9172    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
  5  2  1  1  0  0  0
  5  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
 10  8  1  1  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  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  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25  8  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0219797

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O8/c1-30(2)22-10-14-34(7)23(32(22,5)13-11-24(30)38)15-19(36)28-33(6)12-9-18(31(3,4)41)25(33)21(16-35(28,34)8)43-29-27(40)26(39)20(37)17-42-29/h18-23,25-29,36-37,39-41H,9-17H2,1-8H3/t18-,19?,20-,21-,22-,23+,25+,26-,27+,28+,29+,32-,33-,34+,35+/m0/s1

> <INCHI_KEY>
IKXVSXCIKNXQNZ-LQTKIDNMSA-N

> <FORMULA>
C35H58O8

> <MOLECULAR_WEIGHT>
606.841

> <EXACT_MASS>
606.413168828

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
69.09925260618866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,6S,9S,10R,13R,14R,19R)-11-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

> <JCHEM_LOGP>
3.2080287449999974

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.394316872586192

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.24560402575535

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2568801366543426

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
161.70340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,6S,9S,10R,13R,14R,19R)-11-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.471   3.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.484   2.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.497   1.485   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.644   3.658   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.385  -0.744   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.864   4.642   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.114   5.987   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.574   6.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.824   7.356   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.615   8.677   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.865  10.023   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.154   8.654   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.945   9.976   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.904   7.309   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.444   7.285   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.452  -1.991   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.623  -0.599   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.746   0.817   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.855   2.664   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.875   3.628   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.066   3.579   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   25                                             
CONECT    9    8                                                            
CONECT   10    8    5   11                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20                                                            
CONECT   22   11   23                                                       
CONECT   23   22   24   25   42                                             
CONECT   24   23                                                            
CONECT   25   23    8   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31   32   39                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   30   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   29   23   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₈

Average Mass

606.8410 Da

Monoisotopic Mass

606.41317 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1[C@H](C[C@]1(C)[C@@H]2C(O)C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C)O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H58O8/c1-30(2)22-10-14-34(7)23(32(22,5)13-11-24(30)38)15-19(36)28-33(6)12-9-18(31(3,4)41)25(33)21(16-35(28,34)8)43-29-27(40)26(39)20(37)17-42-29/h18-23,25-29,36-37,39-41H,9-17H2,1-8H3/t18-,19?,20-,21-,22-,23+,25+,26-,27+,28+,29+,32-,33-,34+,35+/m0/s1

InChI Key

IKXVSXCIKNXQNZ-LQTKIDNMSA-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
Mollugo oppositifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Hopanoids

Alternative Parents

Substituents

Triterpenoid
Hopane-skeleton
20-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.21	ChemAxon
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	161.7 m³·mol⁻¹	ChemAxon
Polarizability	69.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

101044416

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one (NP0219797)

MOL for NP0219797 ((3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one)

3D MOL for NP0219797 ((3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one)

3D SDF for NP0219797 ((3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one)

3D-SDF for NP0219797 ((3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one)

PDB for NP0219797 ((3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one)

3D PDB for NP0219797 ((3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one)

SMILES for NP0219797 ((3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one)

INCHI for NP0219797 ((3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one)

Structure for NP0219797 ((3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one)

3D Structure for NP0219797 ((3s,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13bs)-13-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]chrysen-9-one)