NP-MRD: Showing NP-Card for 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] (NP0336147)

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Record Information

Version

2.0

Created at

2024-09-11 04:56:57 UTC

Updated at

2024-09-11 04:56:57 UTC

NP-MRD ID

NP0336147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]

Description

15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 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. Based on a literature review very few articles have been published on 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307292D          

 59 65  0  0  0  0            999 V2000
    2.4383    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    7.4632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4383    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    8.2882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8673    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    8.2882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5817    9.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    9.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    8.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2962    9.5257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0107    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251    8.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   10.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   10.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    9.9382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7251    9.5257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382   10.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8550    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    7.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    9.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    9.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   10.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5042   10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0562   10.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591    9.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   11.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    7.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    7.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    6.6382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1340    5.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4195    5.4006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2949    5.8131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2949    6.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0094    7.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    5.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    4.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    5.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    7.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    8.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7064    7.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7064    7.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9919    6.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2774    7.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5630    6.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    5.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    6.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    8.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437    8.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   10.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    9.1132    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
  3 41  1  1  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  6 24  1  1  0  0  0
 10 25  1  1  0  0  0
 13 26  1  6  0  0  0
 15 34  2  0  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 18 33  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 39 42  1  6  0  0  0
 38 43  1  1  0  0  0
 37 44  1  6  0  0  0
 36 45  1  1  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
 27 57  1  0  0  0  0
 14 58  1  1  0  0  0
 19 59  1  1  0  0  0
M  END


  Mrv2104 05262307292D          

 59 65  0  0  0  0            999 V2000
    2.4383    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    7.4632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4383    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    8.2882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8673    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    8.2882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5817    9.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    9.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    8.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2962    9.5257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0107    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251    8.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   10.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   10.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    9.9382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7251    9.5257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382   10.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8550    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    7.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    9.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    9.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   10.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5042   10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0562   10.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591    9.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   11.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    7.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    7.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    6.6382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1340    5.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4195    5.4006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2949    5.8131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2949    6.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0094    7.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    5.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    4.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    5.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    7.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    8.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7064    7.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7064    7.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9919    6.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2774    7.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5630    6.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    5.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    6.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    8.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437    8.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   10.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    9.1132    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
  3 41  1  1  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  6 24  1  1  0  0  0
 10 25  1  1  0  0  0
 13 26  1  6  0  0  0
 15 34  2  0  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 18 33  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 39 42  1  6  0  0  0
 38 43  1  1  0  0  0
 37 44  1  6  0  0  0
 36 45  1  1  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
 27 57  1  0  0  0  0
 14 58  1  1  0  0  0
 19 59  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0336147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/s2

> <INCHI_KEY>
XSSCNYMOFYTAGP-CQUCDCRJNA-N

> <FORMULA>
C42H66O15

> <MOLECULAR_WEIGHT>
810.975

> <EXACT_MASS>
810.440171425

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.8513067581012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-3,8-dione

> <JCHEM_LOGP>
2.2221676016666674

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43937816049281

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91530428521052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.135145806113814

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999994

> <JCHEM_REFRACTIVITY>
199.98080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-3,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.551  16.241   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.218  15.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.218  13.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.551  13.161   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.885  13.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.885  15.471   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.219  16.241   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.219  13.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.553  13.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.553  15.471   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.553  18.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.219  17.781   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.886  16.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.886  17.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.220  15.471   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.554  16.241   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.072  20.219   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.540  20.058   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.220  18.551   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.554  17.781   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.698  18.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.463  12.072   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.641  12.072   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.885  17.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.553  17.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.886  14.701   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.960  17.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.204  18.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.235  19.636   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.741  19.316   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.772  20.460   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.217  17.851   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.510  21.202   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.220  13.931   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.783  13.161   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.117  12.391   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.117  10.851   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.783  10.081   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.550  10.851   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.550  12.391   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.884  13.161   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.884  10.081   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.783   8.541   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.451  10.081   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.451  13.161   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.118  14.701   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.452  15.471   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.785  14.701   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.785  13.161   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.452  12.391   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.118  13.161   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.784  12.391   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.452  10.851   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.119  12.391   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.119  15.471   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.452  17.011   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.268  15.646   0.000  0.00  0.00           O+0
HETATM   58  H   UNK     0       9.886  19.321   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.220  17.011   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5   22   23                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   24                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   25                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   15   26                                             
CONECT   14   11   19   13   58                                             
CONECT   15   13   16   34                                                  
CONECT   16   15   20                                                       
CONECT   17   18   21                                                       
CONECT   18   17   19   33                                                  
CONECT   19   14   18   20   59                                             
CONECT   20   16   21   19   27                                             
CONECT   21   20   17   28                                                  
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24    6                                                            
CONECT   25   10                                                            
CONECT   26   13                                                            
CONECT   27   20   57                                                       
CONECT   28   21   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   18                                                            
CONECT   34   15                                                            
CONECT   35   36   40                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41    3   40                                                       
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   36   52                                                       
CONECT   46   47   51                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   45   51                                                       
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
CONECT   57   27                                                            
CONECT   58   14                                                            
CONECT   59   19                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₆O₁₅

Average Mass

810.9750 Da

Monoisotopic Mass

810.44017 Da

IUPAC Name

(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-3,8-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C

InChI Identifier

InChI=1/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/s2

InChI Key

XSSCNYMOFYTAGP-CQUCDCRJNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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

Diterpene glycoside
Steroidal glycoside
Steroid lactone
Diterpene lactone
Diterpenoid
18-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
16-oxasteroid
Terpene glycoside
Naphthopyran
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Furopyran
Delta valerolactone
Delta_valerolactone
Pyran
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Tetrahydrofuran
Furan
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Primary alcohol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	2.22	ChemAxon
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	199.98 m³·mol⁻¹	ChemAxon
Polarizability	87.85 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] (NP0336147)

MOL for NP0336147 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

3D MOL for NP0336147 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

3D SDF for NP0336147 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

3D-SDF for NP0336147 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

PDB for NP0336147 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

3D PDB for NP0336147 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

SMILES for NP0336147 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

INCHI for NP0336147 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

Structure for NP0336147 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

3D Structure for NP0336147 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])