Np mrd loader

Showing NP-Card for Lucyoside O (NP0335394)

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Record Information
Version2.0
Created at2024-09-11 01:24:11 UTC
Updated at2024-09-11 01:24:11 UTC
NP-MRD IDNP0335394
Secondary Accession NumbersNone
Natural Product Identification
Common NameLucyoside O
DescriptionLucyoside O belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Lucyoside O.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335394 (Lucyoside O)


  Mrv2104 05262303562D          

 45 50  0  0  0  0            999 V2000
    2.8579    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    0.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
Download

3D MOL for NP0335394 (Lucyoside O)

Download
3D SDF for NP0335394 (Lucyoside O)

  Mrv2104 05262303562D          

 45 50  0  0  0  0            999 V2000
    2.8579    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    0.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335394

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C36H58O9/c1-31(2)12-14-36(30(42)43)15-13-34(6)19(20(36)16-31)8-9-24-33(5)17-21(38)28(32(3,4)23(33)10-11-35(24,34)7)45-29-27(41)26(40)25(39)22(18-37)44-29/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)

> <INCHI_KEY>
MCHSLZNQYJXEPC-UHFFFAOYNA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.851

> <EXACT_MASS>
634.408083448

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.90941963930072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
3.7490941806666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.205558044186468

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259178209593

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083555858512

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
167.39930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335394 (Lucyoside O)
Download
PDB for NP0335394 (Lucyoside O)
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       5.335   3.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.000   0.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.668   1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.333   0.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333  -0.589   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.668  -1.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.261   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.721   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.669   0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.669  -0.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -1.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.000  -0.589   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.000  -2.129   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.668  -2.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.333  -3.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.001  -2.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.001  -1.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.001   0.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.679   5.209   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.669   4.031   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.658   5.209   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.333  -0.589   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.668  -1.359   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.000  -0.589   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.668  -2.899   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.000  -3.669   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.324  -4.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.333  -3.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.345  -4.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002  -1.359   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002   0.181   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336   0.951   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.335  -2.899   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.669  -3.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.001  -2.899   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.001  -1.359   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.669  -0.589   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.335  -1.359   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.669   0.951   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.001   1.721   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.336  -0.589   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.336  -3.669   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.669  -5.209   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.438  -2.694   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6   13   15   45                                             
CONECT    8    9   21                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   11   32                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    3    7   12   14                                             
CONECT   14   13                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18    6   17   19   23                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    1    8   20   22                                             
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   34                                                       
CONECT   28   29                                                            
CONECT   29   17   26   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   10   31   33                                                  
CONECT   33   32                                                            
CONECT   34   27   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   34   38                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
CONECT   45    7                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

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3D PDB for NP0335394 (Lucyoside O)
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SMILES for NP0335394 (Lucyoside O)
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
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INCHI for NP0335394 (Lucyoside O)
InChI=1/C36H58O9/c1-31(2)12-14-36(30(42)43)15-13-34(6)19(20(36)16-31)8-9-24-33(5)17-21(38)28(32(3,4)23(33)10-11-35(24,34)7)45-29-27(41)26(40)25(39)22(18-37)44-29/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)
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View in JSmol
SynonymsNot Available
Chemical FormulaC36H58O9
Average Mass634.8510 Da
Monoisotopic Mass634.40808 Da
IUPAC Name11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
InChI Identifier
InChI=1/C36H58O9/c1-31(2)12-14-36(30(42)43)15-13-34(6)19(20(36)16-31)8-9-24-33(5)17-21(38)28(32(3,4)23(33)10-11-35(24,34)7)45-29-27(41)26(40)25(39)22(18-37)44-29/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)
InChI KeyMCHSLZNQYJXEPC-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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Fatty acyl
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Acetal
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • 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
logP3.75ChemAxon
pKa (Strongest Acidic)4.74ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity167.4 m³·mol⁻¹ChemAxon
Polarizability71.91 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 References