Np mrd loader

Showing NP-Card for 24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+ (NP0036935)

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Record Information
Version2.0
Created at2021-06-20 19:58:50 UTC
Updated at2021-06-30 00:08:51 UTC
NP-MRD IDNP0036935
Secondary Accession NumbersNone
Natural Product Identification
Common Name24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+
Provided ByJEOL DatabaseJEOL Logo
Description 24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+ is found in Chamaelirium luteum. 24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+ was first documented in 2012 (Challinor, V. L., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0036935 (24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+)


  Mrv1652306202121583D          

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M  END
Download

3D MOL for NP0036935 (24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+)

     RDKit          3D

139145  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0036935 (24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+)


  Mrv1652306202121583D          

139145  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0036935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@@]6([H])C([H])([H])[C@]([H])(O[H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O18/c1-19(2)27(60-43-40(57)36(53)33(50)29(17-47)62-43)9-6-20(3)31-26(48)15-25-23-8-7-21-14-22(10-12-44(21,4)24(23)11-13-45(25,31)5)59-42-39(56)37(54)34(51)30(63-42)18-58-41-38(55)35(52)32(49)28(16-46)61-41/h7,19-20,22-43,46-57H,6,8-18H2,1-5H3/t20-,22+,23-,24+,25-,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44+,45+/m1/s1

> <INCHI_KEY>
FNVNBLBQMAVDDR-OTUSXFSTSA-N

> <FORMULA>
C45H76O18

> <MOLECULAR_WEIGHT>
905.085

> <EXACT_MASS>
904.503165607

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.55347789005347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11R,13S,14R,15S)-13-hydroxy-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.8171475003333342

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201517022061468

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756536591543801

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377534544326

> <JCHEM_POLAR_SURFACE_AREA>
298.14

> <JCHEM_REFRACTIVITY>
221.0414000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11R,13S,14R,15S)-13-hydroxy-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0036935 (24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+)

     RDKit          3D

139145  0  0  0  0  0  0  0  0999 V2000
   -6.6809   -0.1845    2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7658   -0.0991    1.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1410    1.3730    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3734   -0.7590   -0.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1159   -2.2780   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429   -2.6832    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4263   -4.1730    0.4251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2825   -5.1081   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315   -4.6456    0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1272   -4.4387   -0.8758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9172   -4.2068   -2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -3.2707   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -2.8281    0.8291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0908   -2.2552    1.5236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4802   -1.1100    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -0.6775    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -1.3607    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -0.8176    2.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -1.8586    2.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3342   -1.3904    2.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720   -0.4940    2.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5324   -1.1616    0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -0.3100   -0.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6641   -1.1514   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590   -0.4519   -2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.3933   -3.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1022   -0.3990   -4.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    0.3892   -5.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6526   -0.5747   -5.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.0041   -6.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    1.3594   -5.7563 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6201    2.1987   -6.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0107    2.2453   -4.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9697    3.0785   -5.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    1.4045   -3.6596 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2186    2.2969   -2.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5314    0.2628    0.7053 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2066    1.2470   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    0.9291    2.0218 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3047    1.3189    2.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695   -0.0071    2.8700 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8409    0.6949    4.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -3.1428    3.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -3.7013    2.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -2.6986    2.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8728   -2.4471    4.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -3.3207    1.8648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6615   -4.5197    2.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -5.1007    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -4.0592    1.5264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6745   -3.6901    2.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394   -0.0721   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547    0.0455   -2.1839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2118   -1.2268   -2.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913   -1.1433   -4.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1653   -2.5790   -4.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195   -3.2861   -4.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -0.3323   -4.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0748   -0.1194   -6.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399    1.0309   -4.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7312    1.7117   -4.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090    0.8687   -2.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0409    2.1707   -1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101   -1.2211    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823    0.3645    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322    0.2378    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6582   -0.6114    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5170    1.8165    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2811    1.9656    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9292    1.4673    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2369   -0.6233   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4851   -2.7430   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7280   -2.6946    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -2.4336   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -2.0670    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127   -4.3201    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204   -6.1583   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791   -4.8943   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440   -5.0079   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   -5.7302    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -5.3464   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -4.2294   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -2.4356   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -3.6119   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -2.0137    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.8189    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -0.2490    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -1.3882   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.2613    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    0.0700    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -0.4610    3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -2.1012    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    0.3541    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    0.5193   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458   -2.0210   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   -1.5636   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    0.9245   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832    0.9563   -4.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090   -0.8422   -6.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.5031   -5.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -0.5538   -7.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.7968   -6.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675    2.8889   -6.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    2.9380   -4.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5048    3.4750   -4.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670    0.8854   -4.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3699    1.7487   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2524   -0.5378    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8726    1.6374    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796    1.8628    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    1.5686    3.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738   -0.8554    3.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    0.0868    4.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -3.8923    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -2.9636    4.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -4.0196    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800   -4.6095    3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -3.3855    4.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -1.9206    4.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -1.8394    4.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -3.7027    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -5.3161    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -4.2373    3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0992    0.3770   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    1.9996   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0036935 (24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+)

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      -6.681  -0.185   2.206  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.766  -0.099   1.131  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.141   1.373   0.915  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.373  -0.759  -0.218  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.116  -2.278  -0.095  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.643  -2.683   0.075  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.426  -4.173   0.425  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.282  -5.108  -0.451  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.932  -4.646   0.433  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.127  -4.439  -0.876  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.917  -4.207  -2.025  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.165  -3.271  -0.634  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.351  -2.828   0.829  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.091  -2.255   1.524  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.480  -1.110   0.697  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.873  -0.678   1.161  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.641  -1.361   2.028  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.995  -0.818   2.434  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.113  -1.859   2.289  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.334  -1.390   2.875  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.072  -0.494   2.037  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.532  -1.162   0.867  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.290  -0.310  -0.008  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.664  -1.151  -1.244  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.459  -0.452  -2.193  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.706   0.393  -3.064  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.102  -0.399  -4.083  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.354   0.389  -5.026  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.653  -0.575  -5.994  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.454  -0.004  -6.506  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.303   1.359  -5.756  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.620   2.199  -6.687  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.011   2.245  -4.728  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.970   3.079  -5.402  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.701   1.405  -3.660  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.219   2.297  -2.657  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.531   0.263   0.705  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.207   1.247  -0.092  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.121   0.929   2.022  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.305   1.319   2.736  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.269  -0.007   2.870  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.841   0.695   4.048  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.735  -3.143   3.029  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.399  -3.701   2.544  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.211  -2.699   2.642  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.873  -2.447   4.133  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.023  -3.321   1.865  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.662  -4.520   2.594  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.852  -5.101   1.835  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.968  -4.059   1.526  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.675  -3.690   2.841  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.239  -0.072  -0.755  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.255   0.046  -2.184  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.212  -1.227  -2.818  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.191  -1.143  -4.253  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.165  -2.579  -4.794  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.019  -3.286  -4.318  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.986  -0.332  -4.756  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.075  -0.119  -6.169  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.940   1.031  -4.064  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.731   1.712  -4.439  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.009   0.869  -2.552  0.00  0.00           C+0
HETATM   63  O   UNK     0      -5.041   2.171  -1.944  0.00  0.00           O+0
HETATM   64  H   UNK     0      -6.510  -1.221   2.511  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.982   0.365   3.105  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.732   0.238   1.859  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.658  -0.611   1.514  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.517   1.817   1.843  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.281   1.966   0.585  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.929   1.467   0.161  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.237  -0.623  -0.885  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.485  -2.743  -1.018  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.728  -2.695   0.714  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.104  -2.434  -0.842  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.204  -2.067   0.860  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.813  -4.320   1.442  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.020  -6.158  -0.285  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.179  -4.894  -1.518  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.344  -5.008  -0.199  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.985  -5.730   0.611  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.545  -5.346  -1.077  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.324  -4.229  -2.800  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.356  -2.436  -1.318  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.141  -3.612  -0.824  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.085  -2.014   0.820  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.433  -1.819   2.472  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.159  -0.249   0.731  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.379  -1.388  -0.358  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.230   0.261   0.741  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.248   0.070   1.842  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.955  -0.461   3.471  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.268  -2.101   1.230  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.432   0.354   1.768  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.649   0.519  -0.333  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.246  -2.021  -0.915  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.764  -1.564  -1.718  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.935   0.925  -2.493  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.583   0.956  -4.487  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.309  -0.842  -6.829  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.381  -1.503  -5.479  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.173  -0.554  -7.257  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.056   0.797  -6.322  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.268   2.889  -6.935  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.294   2.938  -4.269  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.505   3.475  -4.684  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.567   0.885  -4.089  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.370   1.749  -1.851  0.00  0.00           H+0
HETATM  108  H   UNK     0       9.252  -0.538   0.912  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.873   1.637   0.515  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.580   1.863   1.821  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.993   1.569   3.630  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.874  -0.855   3.215  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.216   0.087   4.492  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.523  -3.892   2.880  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.709  -2.964   4.112  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.526  -4.020   1.501  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.180  -4.609   3.118  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.719  -3.385   4.676  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.674  -1.921   4.661  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.031  -1.839   4.246  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.360  -3.703   0.907  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.079  -5.316   2.725  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.991  -4.237   3.598  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.467  -5.553   0.913  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.275  -5.931   2.415  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.426  -2.909   2.706  0.00  0.00           H+0
HETATM  127  H   UNK     0      -2.977  -3.308   3.592  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.174  -4.565   3.272  0.00  0.00           H+0
HETATM  129  H   UNK     0      -7.166   0.586  -2.471  0.00  0.00           H+0
HETATM  130  H   UNK     0      -7.125  -0.677  -4.592  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.149  -2.594  -5.888  0.00  0.00           H+0
HETATM  132  H   UNK     0      -7.049  -3.130  -4.456  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.109  -3.324  -3.340  0.00  0.00           H+0
HETATM  134  H   UNK     0      -4.047  -0.866  -4.562  0.00  0.00           H+0
HETATM  135  H   UNK     0      -4.334   0.484  -6.381  0.00  0.00           H+0
HETATM  136  H   UNK     0      -5.758   1.668  -4.422  0.00  0.00           H+0
HETATM  137  H   UNK     0      -3.673   2.478  -3.833  0.00  0.00           H+0
HETATM  138  H   UNK     0      -4.099   0.377  -2.184  0.00  0.00           H+0
HETATM  139  H   UNK     0      -5.222   2.000  -0.997  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    4    1    3   67                                             
CONECT    3    2   68   69   70                                             
CONECT    4    5    2   52   71                                             
CONECT    5    6    4   72   73                                             
CONECT    6    7    5   74   75                                             
CONECT    7    9    6    8   76                                             
CONECT    8    7   77   78   79                                             
CONECT    9   10   50    7   80                                             
CONECT   10   12    9   11   81                                             
CONECT   11   10   82                                                       
CONECT   12   13   10   83   84                                             
CONECT   13   14   50   12   85                                             
CONECT   14   15   47   13   86                                             
CONECT   15   16   14   87   88                                             
CONECT   16   17   15   89                                                  
CONECT   17   18   45   16                                                  
CONECT   18   19   17   90   91                                             
CONECT   19   43   18   20   92                                             
CONECT   20   19   21                                                       
CONECT   21   22   41   20   93                                             
CONECT   22   23   21                                                       
CONECT   23   22   37   24   94                                             
CONECT   24   25   23   95   96                                             
CONECT   25   24   26                                                       
CONECT   26   35   27   25   97                                             
CONECT   27   28   26                                                       
CONECT   28   31   27   29   98                                             
CONECT   29   30   28   99  100                                             
CONECT   30   29  101                                                       
CONECT   31   33   28   32  102                                             
CONECT   32   31  103                                                       
CONECT   33   35   31   34  104                                             
CONECT   34   33  105                                                       
CONECT   35   26   33   36  106                                             
CONECT   36   35  107                                                       
CONECT   37   38   39   23  108                                             
CONECT   38   37  109                                                       
CONECT   39   40   41   37  110                                             
CONECT   40   39  111                                                       
CONECT   41   42   21   39  112                                             
CONECT   42   41  113                                                       
CONECT   43   19   44  114  115                                             
CONECT   44   43   45  116  117                                             
CONECT   45   44   17   47   46                                             
CONECT   46   45  118  119  120                                             
CONECT   47   45   14   48  121                                             
CONECT   48   47   49  122  123                                             
CONECT   49   50   48  124  125                                             
CONECT   50   49   13    9   51                                             
CONECT   51   50  126  127  128                                             
CONECT   52    4   53                                                       
CONECT   53   54   62   52  129                                             
CONECT   54   55   53                                                       
CONECT   55   58   54   56  130                                             
CONECT   56   57   55  131  132                                             
CONECT   57   56  133                                                       
CONECT   58   60   55   59  134                                             
CONECT   59   58  135                                                       
CONECT   60   62   58   61  136                                             
CONECT   61   60  137                                                       
CONECT   62   60   63   53  138                                             
CONECT   63   62  139                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81   10                                                            
CONECT   82   11                                                            
CONECT   83   12                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   14                                                            
CONECT   87   15                                                            
CONECT   88   15                                                            
CONECT   89   16                                                            
CONECT   90   18                                                            
CONECT   91   18                                                            
CONECT   92   19                                                            
CONECT   93   21                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   24                                                            
CONECT   97   26                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   43                                                            
CONECT  116   44                                                            
CONECT  117   44                                                            
CONECT  118   46                                                            
CONECT  119   46                                                            
CONECT  120   46                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   49                                                            
CONECT  125   49                                                            
CONECT  126   51                                                            
CONECT  127   51                                                            
CONECT  128   51                                                            
CONECT  129   53                                                            
CONECT  130   55                                                            
CONECT  131   56                                                            
CONECT  132   56                                                            
CONECT  133   57                                                            
CONECT  134   58                                                            
CONECT  135   59                                                            
CONECT  136   60                                                            
CONECT  137   61                                                            
CONECT  138   62                                                            
CONECT  139   63                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  290    0
END
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3D PDB for NP0036935 (24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+)

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SMILES for NP0036935 (24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@@]6([H])C([H])([H])[C@]([H])(O[H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0036935 (24-O-beta-D-glucopyranosyloxy-16beta-hydroxycholest-5-en-3beta-yl-O-beta-+)
InChI=1S/C45H76O18/c1-19(2)27(60-43-40(57)36(53)33(50)29(17-47)62-43)9-6-20(3)31-26(48)15-25-23-8-7-21-14-22(10-12-44(21,4)24(23)11-13-45(25,31)5)59-42-39(56)37(54)34(51)30(63-42)18-58-41-38(55)35(52)32(49)28(16-46)61-41/h7,19-20,22-43,46-57H,6,8-18H2,1-5H3/t20-,22+,23-,24+,25-,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44+,45+/m1/s1
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SynonymsNot Available
Chemical FormulaC45H76O18
Average Mass905.0850 Da
Monoisotopic Mass904.50317 Da
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11R,13S,14R,15S)-13-hydroxy-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11R,13S,14R,15S)-13-hydroxy-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@@]6([H])C([H])([H])[C@]([H])(O[H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C45H76O18/c1-19(2)27(60-43-40(57)36(53)33(50)29(17-47)62-43)9-6-20(3)31-26(48)15-25-23-8-7-21-14-22(10-12-44(21,4)24(23)11-13-45(25,31)5)59-42-39(56)37(54)34(51)30(63-42)18-58-41-38(55)35(52)32(49)28(16-46)61-41/h7,19-20,22-43,46-57H,6,8-18H2,1-5H3/t20-,22+,23-,24+,25-,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44+,45+/m1/s1
InChI KeyFNVNBLBQMAVDDR-OTUSXFSTSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chamaelirium luteumJEOL database
    • Challinor, V. L., et al, J. Nat. Prod. 75, 1469 (2012)
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
logP-0.3ALOGPS
logP-0.82ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area298.14 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity221.04 m³·mol⁻¹ChemAxon
Polarizability97.55 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Challinor, V. L., et al. (2012). Challinor, V. L., et al, J. Nat. Prod. 75, 1469 (2012). J. Nat. Prod..