Np mrd loader

Showing NP-Card for Notoginsenoside J (NP0335768)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 03:08:39 UTC
Updated at2024-09-11 03:08:39 UTC
NP-MRD IDNP0335768
Secondary Accession NumbersNone
Natural Product Identification
Common NameNotoginsenoside J
DescriptionVinaginsenoside R21 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Vinaginsenoside R21.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335768 (Notoginsenoside J)


  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
Download

3D MOL for NP0335768 (Notoginsenoside J)

Download
3D SDF for NP0335768 (Notoginsenoside J)

  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

$$$$

Download
3D-SDF for NP0335768 (Notoginsenoside J)
Download
PDB for NP0335768 (Notoginsenoside J)
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

Download
3D PDB for NP0335768 (Notoginsenoside J)
Download
SMILES for NP0335768 (Notoginsenoside J)
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
Download
INCHI for NP0335768 (Notoginsenoside J)
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
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC42H74O16
Average Mass835.0380 Da
Monoisotopic Mass834.49769 Da
IUPAC Name2-{[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 Name2-{[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 NumberNot 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 KeyYFXPRCDUBFSHJY-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 triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • 25-hydroxysteroid
    • 

  • 24-hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • 12-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Steroid
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Alkyl glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Monosaccharide
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • 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
logP-1.5ChemAxon
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area279.68 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity206 m³·mol⁻¹ChemAxon
Polarizability91.02 ųChemAxon
Number of Rings6ChemAxon
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