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Showing NP-Card for rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside (NP0036219)

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Record Information
Version2.0
Created at2021-06-20 19:27:00 UTC
Updated at2021-06-30 00:07:46 UTC
NP-MRD IDNP0036219
Secondary Accession NumbersNone
Natural Product Identification
Common Namerubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside
Provided ByJEOL DatabaseJEOL Logo
DescriptionRubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside is found in Rubia yunnanensis. rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside was first documented in 2011 (Fan, J. -T., et al.). Based on a literature review very few articles have been published on rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0036219 (rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside)


  Mrv1652306202121273D          

121126  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0036219 (rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside)

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
    3.0594   -2.6594   -9.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -2.4664   -8.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -1.9507   -7.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -2.9676   -8.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -2.8034   -7.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -3.8794   -6.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3165   -3.5913   -4.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -4.4555   -3.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9597   -4.1024   -2.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -2.8764   -2.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0036219 (rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside)


  Mrv1652306202121273D          

121126  0  0  0  0            999 V2000
    3.0594   -2.6594   -9.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -2.4664   -8.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -1.9507   -7.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -2.9676   -8.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -2.8034   -7.1092 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5127   -3.8794   -6.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3165   -3.5913   -4.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -4.4555   -3.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9597   -4.1024   -2.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -2.8764   -2.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7879   -1.8955   -2.2233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9229   -1.5772   -3.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.2664   -4.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -1.0536   -5.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -1.1724   -3.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -0.5878   -1.4829 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5866   -1.0915    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    0.5839    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.7869    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    3.1293    0.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6704    3.0399    2.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1680    4.3776    2.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5965    6.1270    1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    6.6923    3.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6378    5.8541    4.5934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7701    6.5269    5.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3311    7.9526    5.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    5.7435    6.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    4.3999    4.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1956    4.2342    5.4021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2526    5.1391    5.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    5.0557    5.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    6.0320    5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    4.3026    6.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    3.2625    4.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6012    1.8914    4.2326 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3534    1.8720    2.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7607    2.0715    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    0.4857    2.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7018   -0.7245    2.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8774   -0.9982    3.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -2.0158    1.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1116   -1.8210    0.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2808   -3.1767   -0.5691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3213   -4.1344    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -3.9525   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -5.9254   -4.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0347   -6.8249   -3.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -6.3008   -5.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0361   -7.6144   -5.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -5.2922   -6.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0424   -5.6759   -7.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -3.7268   -9.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -2.2193   -9.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -2.1571  -10.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -2.8587   -7.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.7959   -6.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -3.8193   -5.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -4.3509   -3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -2.4269   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -2.3770   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -0.2918   -5.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -0.7039   -5.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -1.9960   -6.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    0.0916   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -0.1068   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762   -0.2391    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -1.9236    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.3342    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.8699   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    3.5795    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    3.7819    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    2.2530    3.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    3.6369    2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    2.0520    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    4.5118    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    5.6652    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    6.2583    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    7.2120    4.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    7.4613    3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    5.8309    4.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    6.6162    6.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    7.9500    5.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    8.4144    6.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    8.5991    5.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    6.3182    7.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    4.8101    7.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    5.5102    6.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    4.4096    6.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9927    7.0494    5.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    3.5099    4.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    3.1485    5.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.1871    4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    1.5374    4.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5081   -1.7343    3.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -2.3937    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1385   -4.2971    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3461   -3.7848   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5009   -6.3798   -5.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -7.7377   -6.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8788   -5.0395   -8.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0036219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]4([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1

> <INCHI_KEY>
MIOBGTKJTCKTTC-XADNGMGVSA-N

> <FORMULA>
C42H66O13

> <MOLECULAR_WEIGHT>
778.977

> <EXACT_MASS>
778.450342185

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
86.48934817011346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,5R,6S,8R,9R,10R,14S,16R,17R,19R,21S)-16-(acetyloxy)-17-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-8,21-dihydroxy-2,10,14,18,18-pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-5-yl]methyl acetate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
1.9694490383333318

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.206765273504566

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.211133819733767

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4472144127971921

> <JCHEM_POLAR_SURFACE_AREA>
198.50999999999996

> <JCHEM_REFRACTIVITY>
198.16980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,5R,6S,8R,9R,10R,14S,16R,17R,19R,21S)-16-(acetyloxy)-17-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-8,21-dihydroxy-6-isopropyl-2,10,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-5-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0036219 (rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside)

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
    3.0594   -2.6594   -9.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -2.4664   -8.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -1.9507   -7.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -2.9676   -8.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -2.8034   -7.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -3.8794   -6.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3165   -3.5913   -4.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -4.4555   -3.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9597   -4.1024   -2.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -2.8764   -2.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7879   -1.8955   -2.2233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9229   -1.5772   -3.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.2664   -4.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -1.0536   -5.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -1.1724   -3.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -0.5878   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.7474    0.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5866   -1.0915    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    0.5839    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.7869    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    3.1293    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    3.0399    2.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1281    2.7336    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    4.3776    2.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8569    5.7057    2.6080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5965    6.1270    1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    6.6923    3.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    5.8541    4.5934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7701    6.5269    5.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3311    7.9526    5.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    5.7435    6.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    4.3999    4.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1956    4.2342    5.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    5.1391    5.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    5.0557    5.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    6.0320    5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    4.3026    6.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    3.2625    4.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.8914    4.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    1.8720    2.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7607    2.0715    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    0.4857    2.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0036219 (rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.059  -2.659  -9.465  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.321  -2.466  -8.176  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.794  -1.951  -7.174  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.057  -2.968  -8.281  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.241  -2.803  -7.109  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.513  -3.879  -6.048  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.317  -3.591  -4.919  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.077  -4.455  -3.807  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.960  -4.102  -2.736  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.613  -2.876  -2.068  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.788  -1.896  -2.223  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.923  -1.577  -3.630  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.172  -1.266  -4.062  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.157  -1.054  -5.545  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.171  -1.172  -3.364  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.506  -0.588  -1.483  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.238  -0.747   0.037  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.587  -1.091   0.718  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.771   0.584   0.707  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.903   1.787   0.100  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.703   3.129   0.758  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.670   3.040   2.306  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.128   2.734   2.764  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.168   4.378   2.929  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.857   5.706   2.608  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.597   6.127   1.276  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.240   6.692   3.615  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.638   5.854   4.593  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.770   6.527   5.986  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.331   7.953   5.857  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.673   5.744   6.942  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.047   4.400   4.475  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.196   4.234   5.402  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.253   5.139   5.076  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.345   5.056   5.884  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.387   6.032   5.432  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.468   4.303   6.839  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.038   3.263   4.803  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.601   1.891   4.233  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.353   1.872   2.690  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.761   2.071   2.025  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.255   0.486   2.169  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.702  -0.725   2.362  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.877  -0.998   3.753  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.198  -2.016   1.717  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.112  -1.821   0.223  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.281  -3.177  -0.569  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.321  -4.134   0.055  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.068  -3.953  -0.545  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.352  -5.925  -4.187  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.035  -6.825  -3.134  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.431  -6.301  -5.444  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.036  -7.614  -5.875  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.206  -5.292  -6.572  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.042  -5.676  -7.669  0.00  0.00           O+0
HETATM   56  H   UNK     0       3.163  -3.727  -9.675  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.057  -2.219  -9.380  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.527  -2.157 -10.276  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.805  -2.859  -7.434  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.360  -1.796  -6.689  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.568  -3.819  -5.752  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.962  -4.351  -3.467  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.268  -2.427  -2.551  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.710  -2.377  -1.880  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.417  -0.292  -5.805  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.140  -0.704  -5.871  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.932  -1.996  -6.050  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.352   0.092  -1.654  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.644  -0.107  -1.967  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.276  -0.239   0.658  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.107  -1.924   0.244  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.483  -1.334   1.779  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.269   1.870  -0.919  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.213   3.579   0.358  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.529   3.782   0.447  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.174   2.253   3.740  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.743   3.637   2.795  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.652   2.052   2.086  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.827   4.512   2.481  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.942   5.665   2.721  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.362   6.258   1.179  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.042   7.212   4.151  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.365   7.461   3.120  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.651   5.831   4.161  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.221   6.616   6.447  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.309   7.950   5.364  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.451   8.414   6.844  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.661   8.599   5.283  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.869   6.318   7.854  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.206   4.810   7.262  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.637   5.510   6.479  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.900   4.410   6.443  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.584   3.216   5.381  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.262   5.956   6.083  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.692   5.800   4.409  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.993   7.049   5.495  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.036   3.510   4.420  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.157   3.148   5.885  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.398   1.187   4.496  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.291   1.537   4.760  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.166   3.076   2.155  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.505   1.400   2.468  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.752   1.868   0.950  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.131   0.278   2.799  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.688  -0.509   1.940  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.508  -1.734   3.834  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.670  -2.394   2.269  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.972  -2.775   1.865  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.795  -1.365  -0.211  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.139  -4.297   1.121  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.280  -5.124  -0.418  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.346  -3.785  -0.063  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.020  -4.864  -1.150  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.886  -3.338  -0.937  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.343  -4.276   0.464  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.427  -6.076  -4.349  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.107  -7.719  -3.502  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.501  -6.380  -5.211  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.472  -7.738  -6.743  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.834  -5.364  -6.913  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.879  -5.040  -8.392  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   59   60                                             
CONECT    6   54    7    5   61                                             
CONECT    7    6    8                                                       
CONECT    8    7   50    9   62                                             
CONECT    9   10    8                                                       
CONECT   10    9   11   47   63                                             
CONECT   11   10   16   12   64                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13   65   66   67                                             
CONECT   15   13                                                            
CONECT   16   11   17   68   69                                             
CONECT   17   18   16   46   19                                             
CONECT   18   17   70   71   72                                             
CONECT   19   42   20   17                                                  
CONECT   20   19   21   73                                                  
CONECT   21   22   20   74   75                                             
CONECT   22   21   40   24   23                                             
CONECT   23   22   76   77   78                                             
CONECT   24   22   25   32   79                                             
CONECT   25   24   27   26   80                                             
CONECT   26   25   81                                                       
CONECT   27   28   25   82   83                                             
CONECT   28   27   32   29   84                                             
CONECT   29   28   30   31   85                                             
CONECT   30   29   86   87   88                                             
CONECT   31   29   89   90   91                                             
CONECT   32   38   24   28   33                                             
CONECT   33   32   34   92   93                                             
CONECT   34   33   35                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35   94   95   96                                             
CONECT   37   35                                                            
CONECT   38   39   32   97   98                                             
CONECT   39   40   38   99  100                                             
CONECT   40   42   22   39   41                                             
CONECT   41   40  101  102  103                                             
CONECT   42   43   19   40  104                                             
CONECT   43   42   44   45  105                                             
CONECT   44   43  106                                                       
CONECT   45   46   43  107  108                                             
CONECT   46  109   47   17   45                                             
CONECT   47   48   49   10   46                                             
CONECT   48   47  110  111  112                                             
CONECT   49   47  113  114  115                                             
CONECT   50   51    8   52  116                                             
CONECT   51   50  117                                                       
CONECT   52   54   53   50  118                                             
CONECT   53   52  119                                                       
CONECT   54   52    6   55  120                                             
CONECT   55   54  121                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    8                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   48                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  252    0
END
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3D PDB for NP0036219 (rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside)

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SMILES for NP0036219 (rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside)
[H]O[C@]1([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]4([H])O[H]
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INCHI for NP0036219 (rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside)
InChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1
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View in JSmol
Synonyms
ValueSource
2alpha,28-Diacetoxy-3beta,7beta,19alpha-trihydroxyarbor-9(11)-en-3-O-(6'-O-acetyl)-beta-D-glucopyranosideChEBI
2a,28-Diacetoxy-3b,7b,19a-trihydroxyarbor-9(11)-en-3-O-(6'-O-acetyl)-b-D-glucopyranosideGenerator
2Α,28-diacetoxy-3β,7β,19α-trihydroxyarbor-9(11)-en-3-O-(6'-O-acetyl)-β-D-glucopyranosideGenerator
Rubianol-e 3-O-(6'-O-acetyl)-b-D-glucopyranosideGenerator
Rubianol-e 3-O-(6'-O-acetyl)-β-D-glucopyranosideGenerator
Chemical FormulaC42H66O13
Average Mass778.9770 Da
Monoisotopic Mass778.45034 Da
IUPAC Name[(1S,2S,5R,6S,8R,9R,10R,14S,16R,17R,19R,21S)-16-(acetyloxy)-17-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-8,21-dihydroxy-2,10,14,18,18-pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-5-yl]methyl acetate
Traditional Name[(1S,2S,5R,6S,8R,9R,10R,14S,16R,17R,19R,21S)-16-(acetyloxy)-17-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-8,21-dihydroxy-6-isopropyl-2,10,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-5-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
[H]O[C@]1([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]4([H])O[H]
InChI Identifier
InChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1
InChI KeyMIOBGTKJTCKTTC-XADNGMGVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Rubia yunnanensisJEOL database
    • Fan, J. -T., et al, J. Nat. Prod. 74, 2069 (2011)
Chemical Taxonomy
ClassificationNot classified
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
logP3.41ALOGPS
logP1.97ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area198.51 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity198.17 m³·mol⁻¹ChemAxon
Polarizability86.49 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 ID30786436  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID69507  
Good Scents IDNot Available
References
General References
  1. Fan, J. -T., et al. (2011). Fan, J. -T., et al, J. Nat. Prod. 74, 2069 (2011). J. Nat. Prod..