NP-MRD: Showing NP-Card for Notoginsenoside J (NP0335768)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 03:08:39 UTC

Updated at

2024-09-11 03:08:39 UTC

NP-MRD ID

NP0335768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Notoginsenoside J

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305402D          

 58 63  0  0  0  0            999 V2000
   -2.2978   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -2.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -1.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    3.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    4.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    4.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    5.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -3.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -4.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -3.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -2.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    2.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -4.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -5.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -4.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -3.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    2.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    4.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 38 48  1  0  0  0  0
 39 40  1  0  0  0  0
 39 49  1  0  0  0  0
 40 41  1  0  0  0  0
 40 50  1  0  0  0  0
 41 42  1  0  0  0  0
 41 51  1  0  0  0  0
 42 43  1  0  0  0  0
 42 52  1  0  0  0  0
 44 45  1  0  0  0  0
 44 54  1  0  0  0  0
 45 46  1  0  0  0  0
 45 55  1  0  0  0  0
 46 47  1  0  0  0  0
 46 56  1  0  0  0  0
 47 48  1  0  0  0  0
 47 57  1  0  0  0  0
 52 53  1  0  0  0  0
 57 58  1  0  0  0  0
M  END


  Mrv2104 05262305402D          

 58 63  0  0  0  0            999 V2000
   -2.2978   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -2.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -1.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    3.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    4.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    4.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    5.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -3.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -4.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -3.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -2.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    2.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -4.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -5.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -4.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -3.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    2.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    4.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 38 48  1  0  0  0  0
 39 40  1  0  0  0  0
 39 49  1  0  0  0  0
 40 41  1  0  0  0  0
 40 50  1  0  0  0  0
 41 42  1  0  0  0  0
 41 51  1  0  0  0  0
 42 43  1  0  0  0  0
 42 52  1  0  0  0  0
 44 45  1  0  0  0  0
 44 54  1  0  0  0  0
 45 46  1  0  0  0  0
 45 55  1  0  0  0  0
 46 47  1  0  0  0  0
 46 56  1  0  0  0  0
 47 48  1  0  0  0  0
 47 57  1  0  0  0  0
 52 53  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C(O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C42H74O16/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8,14-11-26(47)38(3,4)54)58-36-33(53)31(51)29(49)23(18-44)57-36)9-13-40(27,6)41(24,7)16-21(34(37)39)55-35-32(52)30(50)28(48)22(17-43)56-35/h19-36,43-54H,9-18H2,1-8H3

> <INCHI_KEY>
YFXPRCDUBFSHJY-UHFFFAOYNA-N

> <FORMULA>
C42H74O16

> <MOLECULAR_WEIGHT>
835.038

> <EXACT_MASS>
834.497686303

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
91.0179654646322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1-(5,6-dihydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-1.4589370940000017

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.423154588032345

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.906164371746048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0890859289024633

> <JCHEM_POLAR_SURFACE_AREA>
279.68

> <JCHEM_REFRACTIVITY>
206.00260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-(5,6-dihydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <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      -4.289  -2.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.957  -3.473   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.957  -5.013   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.957  -0.394   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.957   1.146   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.623   1.915   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.424   1.138   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.174   1.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.080   0.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.210  -0.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.289  -0.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.481  -1.728   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.623  -2.703   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.623  -1.163   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.289  -1.933   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.614  -4.654   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.624  -3.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.633  -4.654   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.289   0.376   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.289  -1.163   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.624  -0.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.956  -1.163   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.956  -2.703   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.290  -3.473   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.163   3.483   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.651   3.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.049   4.571   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.961   5.662   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.359   7.148   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.847   7.546   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.531   9.121   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.271   8.236   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.217   7.838   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.137   2.688   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.623   3.455   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.381   9.632   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.623  -5.783   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.225   3.776   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.623  -7.323   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.289  -8.093   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.043  -7.323   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.043  -5.783   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.289  -5.013   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.714   3.376   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.802   4.466   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.404   5.952   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.915   6.352   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.828   5.262   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.957  -8.093   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.289  -9.632   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.377  -8.093   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.377  -5.013   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.709  -5.783   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.111   1.890   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.290   4.066   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.492   7.043   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.518   7.838   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.606   8.926   0.000  0.00  0.00           O+0
CONECT    1    2   17   20                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2   37                                                       
CONECT    4    5   14   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    7   10   12   14                                             
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14    4   11   13   15                                             
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    1   16   18   23                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    1    4   19   21                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   17   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26    8   25   27   34                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   29   31   33   36                                             
CONECT   33   32                                                            
CONECT   34   26   38                                                       
CONECT   35    6                                                            
CONECT   36   32                                                            
CONECT   37    3   39   43                                                  
CONECT   38   34   44   48                                                  
CONECT   39   37   40   49                                                  
CONECT   40   39   41   50                                                  
CONECT   41   40   42   51                                                  
CONECT   42   41   43   52                                                  
CONECT   43   37   42                                                       
CONECT   44   38   45   54                                                  
CONECT   45   44   46   55                                                  
CONECT   46   45   47   56                                                  
CONECT   47   46   48   57                                                  
CONECT   48   38   47                                                       
CONECT   49   39                                                            
CONECT   50   40                                                            
CONECT   51   41                                                            
CONECT   52   42   53                                                       
CONECT   53   52                                                            
CONECT   54   44                                                            
CONECT   55   45                                                            
CONECT   56   46                                                            
CONECT   57   47   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₄O₁₆

Average Mass

835.0380 Da

Monoisotopic Mass

834.49769 Da

IUPAC Name

2-{[1-(5,6-dihydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[1-(5,6-dihydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)(O)C(O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C42H74O16/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8,14-11-26(47)38(3,4)54)58-36-33(53)31(51)29(49)23(18-44)57-36)9-13-40(27,6)41(24,7)16-21(34(37)39)55-35-32(52)30(50)28(48)22(17-43)56-35/h19-36,43-54H,9-18H2,1-8H3

InChI Key

YFXPRCDUBFSHJY-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-1.5	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	279.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	206 m³·mol⁻¹	ChemAxon
Polarizability	91.02 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Not Available

Showing NP-Card for Notoginsenoside J (NP0335768)

MOL for NP0335768 (Notoginsenoside J)

3D MOL for NP0335768 (Notoginsenoside J)

3D SDF for NP0335768 (Notoginsenoside J)

3D-SDF for NP0335768 (Notoginsenoside J)

PDB for NP0335768 (Notoginsenoside J)

3D PDB for NP0335768 (Notoginsenoside J)

SMILES for NP0335768 (Notoginsenoside J)

INCHI for NP0335768 (Notoginsenoside J)

Structure for NP0335768 (Notoginsenoside J)

3D Structure for NP0335768 (Notoginsenoside J)