NP-MRD: Showing NP-Card for Mabioside C (NP0337666)

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Record Information

Version

2.0

Created at

2024-09-11 11:50:40 UTC

Updated at

2024-09-11 11:50:41 UTC

NP-MRD ID

NP0337666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mabioside C

Description

Mabioside C belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on Mabioside C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262314222D          

 57 63  0  0  0  0            999 V2000
   -2.9351  -10.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496  -10.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496  -11.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9351  -12.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -11.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -10.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5062  -10.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062  -12.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -11.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -10.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7917   -9.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -9.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -9.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0772  -10.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678  -11.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721  -10.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300  -10.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -8.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -9.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -9.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -8.7219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2525   -8.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772  -11.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184  -12.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226  -12.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640  -12.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678  -11.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -8.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -9.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135   -9.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -9.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -8.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930  -12.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074  -12.6483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5074  -13.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7929  -13.8859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0785  -13.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0785  -12.6483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3640  -13.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930  -14.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219  -13.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219  -12.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6508  -11.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -10.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0798  -11.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0798  -12.2358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3653  -12.6483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6508  -12.2358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9364  -12.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -13.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7943  -12.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7943  -10.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -8.9358    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 14  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
 13 11  1  0  0  0  0
 19 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
  6 23  1  1  0  0  0
 10 24  1  1  0  0  0
 14 25  1  6  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  3 28  1  1  0  0  0
 15 29  2  0  0  0  0
 18 30  2  0  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 41 28  1  1  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
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  1  0  0  0
 38 44  1  6  0  0  0
 37 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
 13 57  1  1  0  0  0
M  END


  Mrv2104 05262314222D          

 57 63  0  0  0  0            999 V2000
   -2.9351  -10.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496  -10.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496  -11.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9351  -12.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -11.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -10.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5062  -10.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062  -12.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -11.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -10.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7917   -9.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -9.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -9.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0772  -10.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678  -11.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721  -10.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300  -10.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -8.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -9.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -9.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -8.7219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2525   -8.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772  -11.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184  -12.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226  -12.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640  -12.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678  -11.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -8.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -9.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135   -9.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -9.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -8.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930  -12.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074  -12.6483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5074  -13.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7929  -13.8859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0785  -13.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0785  -12.6483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3640  -13.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930  -14.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219  -13.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219  -12.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6508  -11.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -10.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0798  -11.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0798  -12.2358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3653  -12.6483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6508  -12.2358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9364  -12.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -13.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7943  -12.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7943  -10.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -8.9358    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 14  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
 13 11  1  0  0  0  0
 19 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
  6 23  1  1  0  0  0
 10 24  1  1  0  0  0
 14 25  1  6  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  3 28  1  1  0  0  0
 15 29  2  0  0  0  0
 18 30  2  0  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 41 28  1  1  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
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  1  0  0  0
 38 44  1  6  0  0  0
 37 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
 13 57  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0337666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/s2

> <INCHI_KEY>
MRRXLUATSGZGMZ-XGXOZORMNA-N

> <FORMULA>
C42H64O14

> <MOLECULAR_WEIGHT>
792.96

> <EXACT_MASS>
792.429606741

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
86.81177185006847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(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}-17,21-dioxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,19}]docos-15(19)-ene-16,22-dione

> <JCHEM_LOGP>
3.109715656000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.917511786213392

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.446468098884031

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182351683661

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
199.37000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(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}-17,21-dioxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,19}]docos-15(19)-ene-16,22-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      -5.479 -19.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.813 -20.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.813 -22.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.479 -22.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.145 -22.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.145 -20.530   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.812 -19.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.812 -22.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.478 -22.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.478 -20.530   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.478 -17.450   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.812 -18.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.144 -18.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.144 -19.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.060 -20.720   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.561 -20.378   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.229 -18.990   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.922 -15.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.060 -17.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.561 -17.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.351 -16.281   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.338 -15.121   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.145 -18.990   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.478 -18.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.144 -21.300   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.568 -23.929   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.709 -24.174   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.146 -22.840   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.060 -22.260   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.400 -14.937   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.885 -16.143   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.771 -17.402   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.305 -17.264   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.192 -18.523   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.953 -15.867   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.814 -22.840   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.147 -23.610   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.147 -25.150   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.813 -25.920   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.480 -25.150   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.480 -23.610   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.146 -25.920   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.814 -27.460   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.481 -25.920   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -13.481 -22.840   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -16.148 -21.300   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -17.482 -20.530   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.816 -21.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.816 -22.840   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.482 -23.610   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.148 -22.840   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -14.815 -23.610   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -17.482 -25.150   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -20.149 -23.610   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -20.149 -20.530   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -17.482 -18.990   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      -0.144 -16.680   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   26   27                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   23                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14    7   24                                             
CONECT   11   12   13                                                       
CONECT   12    7   11                                                       
CONECT   13   11   19   14   57                                             
CONECT   14   10   15   13   25                                             
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   20                                                       
CONECT   18   19   22   30                                                  
CONECT   19   13   18   20                                                  
CONECT   20   17   21   19                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   18                                                       
CONECT   23    6                                                            
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    3   41                                                       
CONECT   29   15                                                            
CONECT   30   18                                                            
CONECT   31   21   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   37   41                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   28   40   36                                                  
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45   37   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   13                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₄O₁₄

Average Mass

792.9600 Da

Monoisotopic Mass

792.42961 Da

IUPAC Name

(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(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}-17,21-dioxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,19}]docos-15(19)-ene-16,22-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C

InChI Identifier

InChI=1/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/s2

InChI Key

MRRXLUATSGZGMZ-XGXOZORMNA-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 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
Diterpene lactone
Diterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Dicarboxylic acid or derivatives
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
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	3.11	ChemAxon
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	199.37 m³·mol⁻¹	ChemAxon
Polarizability	86.81 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

Showing NP-Card for Mabioside C (NP0337666)

MOL for NP0337666 (Mabioside C)

3D MOL for NP0337666 (Mabioside C)

3D SDF for NP0337666 (Mabioside C)

3D-SDF for NP0337666 (Mabioside C)

PDB for NP0337666 (Mabioside C)

3D PDB for NP0337666 (Mabioside C)

SMILES for NP0337666 (Mabioside C)

INCHI for NP0337666 (Mabioside C)

Structure for NP0337666 (Mabioside C)

3D Structure for NP0337666 (Mabioside C)