Np mrd loader

Showing NP-Card for Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] (NP0335420)

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Record Information
Version2.0
Created at2024-09-11 01:31:53 UTC
Updated at2024-09-11 01:31:53 UTC
NP-MRD IDNP0335420
Secondary Accession NumbersNone
Natural Product Identification
Common NameCanarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]
DescriptionCanarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 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 Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside].
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335420 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])


  Mrv2104 05262304042D          

 48 54  0  0  0  0            999 V2000
    4.5404    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -1.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    2.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -1.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -1.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -1.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    0.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -1.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 24  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
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  4 11  1  0  0  0  0
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 28 33  1  0  0  0  0
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 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
Download

3D MOL for NP0335420 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

Download
3D SDF for NP0335420 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])

  Mrv2104 05262304042D          

 48 54  0  0  0  0            999 V2000
    4.5404    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -1.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    2.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -1.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -1.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1044   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -1.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    0.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -1.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 24  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
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3

> <INCHI_KEY>
DVTQQKKQADHWDM-UHFFFAOYNA-N

> <FORMULA>
C35H52O13

> <MOLECULAR_WEIGHT>
680.788

> <EXACT_MASS>
680.340791734

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.08618699005736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
0.32292124099999886

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.943770909916278

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.878856352401113

> <JCHEM_PKA_STRONGEST_BASIC>
0.2688730848315247

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
167.6195

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1H,2H,3H,3bH,4H,5H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335420 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])
Download
PDB for NP0335420 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])
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       8.475   1.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.379   0.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.475  -0.983   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.010  -0.505   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.171  -2.038   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.171   2.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.010   1.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.678   1.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.343   1.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.343  -0.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.678  -1.276   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.678  -2.816   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.343  -3.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.008  -2.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.676  -3.586   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.341  -2.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.341  -1.276   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.676  -0.505   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.008  -1.276   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.008   0.264   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.661   5.896   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.416   4.990   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.416   3.450   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.950   2.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.047   4.220   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.950   5.464   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.993  -3.586   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.325  -2.816   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.325  -1.276   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.660  -0.505   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.992  -1.276   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.992  -2.816   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.660  -3.586   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.660  -5.126   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.327  -3.586   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.327  -0.505   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.660   1.035   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.662  -1.276   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.662  -2.816   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.994  -3.586   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.328  -2.816   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.328  -1.276   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.994  -0.505   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.994   1.035   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -11.661  -0.505   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -11.661  -3.586   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.994  -5.126   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.328  -5.896   0.000  0.00  0.00           O+0
CONECT    1    2    7   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   11                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    1    4    6    8                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11    4   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   10   14   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24    1   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   22   25                                                       
CONECT   27   16   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   28   32   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31   38                                                       
CONECT   37   30                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   40   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

Download
3D PDB for NP0335420 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])
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SMILES for NP0335420 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])
CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
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INCHI for NP0335420 (Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside])
InChI=1/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC35H52O13
Average Mass680.7880 Da
Monoisotopic Mass680.34079 Da
IUPAC Name4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one
Traditional Name4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1H,2H,3H,3bH,4H,5H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3
InChI KeyDVTQQKKQADHWDM-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal glycosides  
Alternative Parents
Substituents
  • Steroidal glycoside
    • 

  • Steroid lactone
    • 

  • Androstane-skeleton
    • 

  • 14-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Delta-4-steroid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • 2-furanone
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Dihydrofuran
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.32ChemAxon
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)0.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area204.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity167.62 m³·mol⁻¹ChemAxon
Polarizability73.09 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available