Np mrd loader

Showing NP-Card for robeneoside B (NP0032679)

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Record Information
Version2.0
Created at2021-06-19 23:25:09 UTC
Updated at2021-06-30 00:02:01 UTC
NP-MRD IDNP0032679
Secondary Accession NumbersNone
Natural Product Identification
Common Namerobeneoside B
Provided ByJEOL DatabaseJEOL Logo
DescriptionRobeneoside B belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. robeneoside B is found in Solanum lycocarpum. robeneoside B was first documented in 2020 (PMID: 32736057). Based on a literature review very few articles have been published on Robeneoside B.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0032679 (robeneoside B)


  Mrv1652306202101253D          

136144  0  0  0  0            999 V2000
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 13 75  1  0  0  0  0
M  END
Download

3D MOL for NP0032679 (robeneoside B)

     RDKit          3D

136144  0  0  0  0  0  0  0  0999 V2000
    3.1447    2.0655    5.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    2.8403    4.6258 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3521    1.5026    3.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1809    0.4948    2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -0.8094    2.6307 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2650   -1.6086    2.5453 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2637   -0.9366    3.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4794   -2.5258    4.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072   -0.8526    3.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0386    1.4403    6.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0032679 (robeneoside B)


  Mrv1652306202101253D          

136144  0  0  0  0            999 V2000
    3.1447    2.0655    5.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    2.8403    4.6258 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0766    1.9264    3.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    1.5026    3.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1809    0.4948    2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -0.8094    2.6307 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2650   -1.6086    2.5453 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2637   -0.9366    3.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5829   -1.4669    3.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7802   -2.4638    4.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   -3.0425    4.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1371   -4.1325    5.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0387   -5.0284    5.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1656   -1.9751    4.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4794   -2.5258    4.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072   -0.8526    3.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5803   -0.3061    3.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0032679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@]([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@]7([H])O[C@@]8(N([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H73NO17/c1-18-8-11-45(46-15-18)19(2)30-26(63-45)13-25-23-7-6-21-12-22(9-10-43(21,4)24(23)14-29(49)44(25,30)5)58-42-39(62-40-36(55)34(53)31(50)20(3)57-40)38(33(52)28(17-48)60-42)61-41-37(56)35(54)32(51)27(16-47)59-41/h6,18-20,22-42,46-56H,7-17H2,1-5H3/t18-,19+,20+,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>
CZFRCHHNOGJLJQ-XVAJNWQBSA-N

> <FORMULA>
C45H73NO17

> <MOLECULAR_WEIGHT>
900.069

> <EXACT_MASS>
899.487849895

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
99.06232285470828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-10-oloxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.8865304900000001

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.377992008170477

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.886873630265413

> <JCHEM_PKA_STRONGEST_BASIC>
9.539616249920968

> <JCHEM_POLAR_SURFACE_AREA>
278.94

> <JCHEM_REFRACTIVITY>
219.15850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-10-oloxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0032679 (robeneoside B)

     RDKit          3D

136144  0  0  0  0  0  0  0  0999 V2000
    3.1447    2.0655    5.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    2.8403    4.6258 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0766    1.9264    3.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    1.5026    3.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1809    0.4948    2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -0.8094    2.6307 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2650   -1.6086    2.5453 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2637   -0.9366    3.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5829   -1.4669    3.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7802   -2.4638    4.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   -3.0425    4.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1371   -4.1325    5.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387   -5.0284    5.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1656   -1.9751    4.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4794   -2.5258    4.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072   -0.8526    3.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9425    0.1956    3.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5803   -0.3061    3.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4948    0.6553    2.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202   -3.0724    2.9553 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6586   -3.1254    4.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -3.6514    2.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5614   -5.1037    2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -5.9186    2.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -2.8898    2.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -1.5239    1.8171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6127   -0.8441    2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.8431    0.9581 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0796   -2.2227    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008   -2.1877   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -1.1498   -0.0999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9944   -1.6039    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    0.2013    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.3606   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    1.4967   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778    0.2502   -1.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7274    0.2964   -2.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6857    1.4648   -2.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4577    1.0033   -4.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8366    1.3686   -4.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5297    0.3522   -4.8681 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0227    0.3923   -4.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6889    1.6895   -4.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4210    1.9356   -6.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9822    3.2875   -6.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9173    1.8491   -6.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3489    0.5698   -6.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8548   -0.9492   -4.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0148   -2.1843   -5.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917   -0.5382   -4.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6422   -0.9426   -2.8688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6137   -1.1416   -1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -2.1859   -2.9842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9172   -2.1043   -4.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -2.3224   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -1.0375   -1.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3861    0.1871    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    2.6875    2.4153 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5375    2.5007    2.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    4.0172    3.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7793    4.9609    2.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    3.8111    4.5304 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0362    5.0859    5.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    2.7411    6.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386    1.4403    6.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    1.3896    5.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    3.4189    4.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    1.0986    3.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -0.7088    3.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -1.5724    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7085   -1.9030    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2345   -3.5243    3.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0664   -4.7078    5.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0265   -3.7038    6.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   -4.4440    4.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0669   -1.5587    5.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802   -1.7524    4.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2849   -1.2099    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6780    0.9409    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831    0.2330    4.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307    1.1197    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -3.6534    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -4.0564    4.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -3.6205    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -5.4901    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -5.1827    3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -6.8326    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.4681    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -0.5174    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -2.6097    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -2.9390    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0032679 (robeneoside B)

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       3.145   2.066   5.940  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.146   2.840   4.626  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.077   1.926   3.525  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.352   1.503   3.049  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.181   0.495   2.050  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.950  -0.809   2.631  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.265  -1.609   2.545  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.264  -0.937   3.340  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.583  -1.467   3.204  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.780  -2.464   4.205  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.097  -3.042   4.171  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.137  -4.133   5.247  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.039  -5.028   5.051  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.166  -1.975   4.419  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.479  -2.526   4.314  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.007  -0.853   3.395  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.943   0.196   3.700  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.580  -0.306   3.391  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.495   0.655   2.328  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.020  -3.072   2.955  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.659  -3.125   4.342  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.899  -3.651   2.068  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.561  -5.104   2.418  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.723  -5.919   2.341  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.695  -2.890   2.198  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.848  -1.524   1.817  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.613  -0.844   2.060  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.703  -0.843   0.958  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.080  -2.223   0.736  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.001  -2.188  -0.346  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.134  -1.150  -0.100  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.994  -1.604   1.103  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.498   0.201   0.251  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.882   1.361  -0.313  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.985   1.497  -1.315  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.878   0.250  -1.416  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.727   0.296  -2.690  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.686   1.465  -2.897  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.458   1.003  -4.133  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.837   1.369  -4.116  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.530   0.352  -4.868  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.023   0.392  -4.498  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.689   1.690  -4.959  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.421   1.936  -6.447  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.982   3.288  -6.882  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.917   1.849  -6.740  0.00  0.00           C+0
HETATM   47  N   UNK     0      -8.349   0.570  -6.308  0.00  0.00           N+0
HETATM   48  C   UNK     0      -7.855  -0.949  -4.372  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.015  -2.184  -5.251  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.392  -0.538  -4.179  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.642  -0.943  -2.869  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.614  -1.142  -1.674  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.734  -2.186  -2.984  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.917  -2.104  -4.152  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.816  -2.322  -1.752  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.001  -1.038  -1.419  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.386   0.187   1.279  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.113   2.688   2.415  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.537   2.501   2.589  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.699   4.017   3.057  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.779   4.961   2.938  0.00  0.00           O+0
HETATM   62  C   UNK     0       4.341   3.811   4.530  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.036   5.086   5.110  0.00  0.00           O+0
HETATM   64  H   UNK     0       3.101   2.741   6.800  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.039   1.440   6.036  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.284   1.390   5.982  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.215   3.419   4.595  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.943   1.099   3.880  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.624  -0.709   3.675  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.612  -1.572   1.503  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.708  -1.903   2.204  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.235  -3.524   3.194  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.066  -4.708   5.208  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.027  -3.704   6.249  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.263  -4.444   4.942  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.067  -1.559   5.429  0.00  0.00           H+0
HETATM   77  H   UNK     0      12.080  -1.752   4.297  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.285  -1.210   2.395  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.678   0.941   3.122  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.383   0.233   4.326  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.631   1.120   2.437  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.940  -3.653   2.836  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.708  -4.056   4.619  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.226  -3.620   1.020  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.812  -5.490   1.718  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.132  -5.183   3.422  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.444  -6.833   2.533  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.095  -1.468   0.748  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.231  -0.517   0.052  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.326  -2.610   1.678  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.851  -2.939   0.431  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.508  -1.972  -1.304  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.422  -3.196  -0.438  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.436  -1.590   2.045  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.352  -2.631   0.980  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.867  -0.958   1.245  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.381   2.287  -0.039  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.530   1.728  -2.286  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.604   2.359  -1.040  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.534   0.246  -0.539  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.018   0.334  -3.533  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.156   2.402  -3.094  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.343   1.637  -2.038  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.997   1.428  -5.034  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.548  -0.461  -4.946  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.146   0.319  -3.411  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.306   2.528  -4.364  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.768   1.635  -4.772  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.935   1.156  -7.025  0.00  0.00           H+0
HETATM  110  H   UNK     0     -12.060   3.338  -6.695  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.819   3.449  -7.953  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.505   4.111  -6.340  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.750   1.949  -7.819  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.378   2.682  -6.272  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.822  -0.178  -6.811  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.317  -1.199  -3.414  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.072  -2.412  -5.418  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.534  -2.060  -6.227  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.556  -3.054  -4.769  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.795  -0.817  -5.057  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.339  -0.327  -1.585  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.175  -2.077  -1.785  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.103  -1.206  -0.711  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.348  -3.088  -3.090  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.392  -2.921  -4.203  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.115  -3.145  -1.934  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.429  -2.618  -0.897  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.293  -0.915  -2.254  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.808  -0.015   2.272  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.085   1.175   1.372  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.948   2.736   1.333  0.00  0.00           H+0
HETATM  132  H   UNK     0       6.899   3.413   2.505  0.00  0.00           H+0
HETATM  133  H   UNK     0       3.839   4.444   2.527  0.00  0.00           H+0
HETATM  134  H   UNK     0       5.513   5.710   3.511  0.00  0.00           H+0
HETATM  135  H   UNK     0       5.218   3.426   5.066  0.00  0.00           H+0
HETATM  136  H   UNK     0       3.825   4.940   6.050  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    3   62    1   67                                             
CONECT    3    4    2                                                       
CONECT    4   58    3    5   68                                             
CONECT    5    6    4                                                       
CONECT    6    7   26    5   69                                             
CONECT    7    6   20    8   70                                             
CONECT    8    7    9                                                       
CONECT    9   18   10    8   71                                             
CONECT   10    9   11                                                       
CONECT   11   10   14   12   72                                             
CONECT   12   13   11   73   74                                             
CONECT   13   12   75                                                       
CONECT   14   11   16   15   76                                             
CONECT   15   14   77                                                       
CONECT   16   18   14   17   78                                             
CONECT   17   16   79                                                       
CONECT   18   16    9   19   80                                             
CONECT   19   18   81                                                       
CONECT   20   22    7   21   82                                             
CONECT   21   20   83                                                       
CONECT   22   25   20   23   84                                             
CONECT   23   24   22   85   86                                             
CONECT   24   23   87                                                       
CONECT   25   26   22                                                       
CONECT   26    6   25   27   88                                             
CONECT   27   26   28                                                       
CONECT   28   29   57   27   89                                             
CONECT   29   28   30   90   91                                             
CONECT   30   29   31   92   93                                             
CONECT   31   30   33   56   32                                             
CONECT   32   31   94   95   96                                             
CONECT   33   57   31   34                                                  
CONECT   34   33   35   97                                                  
CONECT   35   34   36   98   99                                             
CONECT   36   35   56   37  100                                             
CONECT   37   51   38   36  101                                             
CONECT   38   39   37  102  103                                             
CONECT   39   50   40   38  104                                             
CONECT   40   39   41                                                       
CONECT   41   48   42   47   40                                             
CONECT   42   41   43  105  106                                             
CONECT   43   42   44  107  108                                             
CONECT   44   45   43   46  109                                             
CONECT   45   44  110  111  112                                             
CONECT   46   44   47  113  114                                             
CONECT   47   46   41  115                                                  
CONECT   48   50   41   49  116                                             
CONECT   49   48  117  118  119                                             
CONECT   50   48   39   51  120                                             
CONECT   51   37   50   53   52                                             
CONECT   52   51  121  122  123                                             
CONECT   53   51   55   54  124                                             
CONECT   54   53  125                                                       
CONECT   55   56   53  126  127                                             
CONECT   56   31   36   55  128                                             
CONECT   57   28   33  129  130                                             
CONECT   58   60    4   59  131                                             
CONECT   59   58  132                                                       
CONECT   60   61   62   58  133                                             
CONECT   61   60  134                                                       
CONECT   62   60    2   63  135                                             
CONECT   63   62  136                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    4                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    9                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   26                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   55                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   57                                                            
CONECT  130   57                                                            
CONECT  131   58                                                            
CONECT  132   59                                                            
CONECT  133   60                                                            
CONECT  134   61                                                            
CONECT  135   62                                                            
CONECT  136   63                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  288    0
END
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3D PDB for NP0032679 (robeneoside B)

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SMILES for NP0032679 (robeneoside B)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@]([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@]7([H])O[C@@]8(N([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Download
INCHI for NP0032679 (robeneoside B)
InChI=1S/C45H73NO17/c1-18-8-11-45(46-15-18)19(2)30-26(63-45)13-25-23-7-6-21-12-22(9-10-43(21,4)24(23)14-29(49)44(25,30)5)58-42-39(62-40-36(55)34(53)31(50)20(3)57-40)38(33(52)28(17-48)60-42)61-41-37(56)35(54)32(51)27(16-47)59-41/h6,18-20,22-42,46-56H,7-17H2,1-5H3/t18-,19+,20+,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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View in JSmol
SynonymsNot Available
Chemical FormulaC45H73NO17
Average Mass900.0690 Da
Monoisotopic Mass899.48785 Da
IUPAC Name(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-10-oloxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-10-oloxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@]([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@]7([H])O[C@@]8(N([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C45H73NO17/c1-18-8-11-45(46-15-18)19(2)30-26(63-45)13-25-23-7-6-21-12-22(9-10-43(21,4)24(23)14-29(49)44(25,30)5)58-42-39(62-40-36(55)34(53)31(50)20(3)57-40)38(33(52)28(17-48)60-42)61-41-37(56)35(54)32(51)27(16-47)59-41/h6,18-20,22-42,46-56H,7-17H2,1-5H3/t18-,19+,20+,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 KeyCZFRCHHNOGJLJQ-XVAJNWQBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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, 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, 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, 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
Solanum lycocarpumJEOL database
    • Yoshikawa, M., et al, J. Nat. Prod. 70, 210 (2007)  
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal saponins  
Alternative Parents
Substituents
  • Steroidal saponin
    • 

  • Diterpene glycoside
    • 

  • Spirosolane skeleton
    • 

  • Oligosaccharide
    • 

  • Diterpenoid
    • 

  • Steroidal alkaloid
    • 

  • 12-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Azasteroid
    • 

  • Delta-5-steroid
    • 

  • Terpene glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Azaspirodecane
    • 

  • Alkaloid or derivatives
    • 

  • Oxane
    • 

  • Piperidine
    • 

  • Tetrahydrofuran
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Hemiaminal
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Acetal
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organooxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Organonitrogen compound
    • 

  • Primary 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
logP0.27ALOGPS
logP-0.89ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.89ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area278.94 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity219.16 m³·mol⁻¹ChemAxon
Polarizability99.06 ųChemAxon
Number of Rings9ChemAxon
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 ID17267184  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16109798  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Morais MG, Saldanha AA, Costa Rodrigues JP, Cotta Mendes I, Ferreira LM, Avelar Amado P, de Souza Farias K, Samudio Santos Zanuncio V, Brentan da Silva D, Carmo Horta Pinto F, Soares AC, Alves Rodrigues Dos Santos Lima L: Chemical composition, antioxidant, anti-inflammatory and antinociceptive activities of the ethanol extract of ripe fruits of Solanum lycocarpum St. Hil. (Solanaceae). J Ethnopharmacol. 2020 Nov 15;262:113125. doi: 10.1016/j.jep.2020.113125. Epub 2020 Jul 29. [PubMed:32736057  ] 
  2. Yoshikawa, M., et al. (2007). Yoshikawa, M., et al, J. Nat. Prod. 70, 210 (2007)  . J. Nat. Prod..