Np mrd loader

Showing NP-Card for 26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+ (NP0040301)

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Record Information
Version2.0
Created at2021-06-20 22:29:58 UTC
Updated at2021-06-30 00:14:08 UTC
NP-MRD IDNP0040301
Secondary Accession NumbersNone
Natural Product Identification
Common Name26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+
Provided ByJEOL DatabaseJEOL Logo
Description 26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+ is found in Solanum surattense. 26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+ was first documented in 2011 (Lu, Y., et al.). Based on a literature review very few articles have been published on [(22S,25R)-26-(beta-D-Glucopyranosyloxy)-22,25-epoxyfurosta-5-ene-3beta-yl]4-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0040301 (26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+)


  Mrv1652306212100293D          

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 43110  1  0  0  0  0
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 36102  1  0  0  0  0
 36103  1  0  0  0  0
 37104  1  0  0  0  0
 39106  1  0  0  0  0
M  END
Download

3D MOL for NP0040301 (26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+)

     RDKit          3D

135143  0  0  0  0  0  0  0  0999 V2000
   12.6264    2.6881    3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8511    2.7395    1.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5889    2.6766    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515    1.3439    0.5964 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8456    1.3833    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0040301 (26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+)


  Mrv1652306212100293D          

135143  0  0  0  0            999 V2000
   12.6264    2.6881    3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8511    2.7395    1.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5889    2.6766    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515    1.3439    0.5964 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8456    1.3833    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147    1.7975    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7330    1.6667    0.8908 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2(O[C@@]3(O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])=C7C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,63-45)18-56-39-35(53)33(51)31(49)27(16-46)59-39)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)58-41-37(55)34(52)38(28(17-47)60-41)61-40-36(54)32(50)30(48)20(2)57-40/h6,19-20,22-41,46-55H,7-18H2,1-5H3/t19-,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-/m0/s1

> <INCHI_KEY>
VYTUBNGCZIZAET-CFSIXDTISA-N

> <FORMULA>
C45H72O18

> <MOLECULAR_WEIGHT>
901.053

> <EXACT_MASS>
900.471865478

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
99.19081285573057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2S,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.4975912813333321

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.205918945796197

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75951824422915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
276.14

> <JCHEM_REFRACTIVITY>
217.49020000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2S,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0040301 (26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+)

     RDKit          3D

135143  0  0  0  0  0  0  0  0999 V2000
   12.6264    2.6881    3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8511    2.7395    1.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5889    2.6766    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515    1.3439    0.5964 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8456    1.3833    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147    1.7975    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6093    0.8415    0.7719 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0838    0.3272    2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -0.4551    2.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744    1.4126   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    2.6281    0.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9782    2.3425    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    1.8625    0.8252 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0399    1.0467    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.5451    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    1.6667    0.8908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2594    2.5233    2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    2.5802   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    2.9735   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    2.6111   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    2.0089   -0.7240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4609    1.3090   -1.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3865    2.1096   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    1.1087   -2.5244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8104    1.7078   -2.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7139    0.6932   -2.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0680    1.3043   -1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678    1.3938   -3.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788    0.1774   -3.9185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5739    0.5481   -5.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0786   -0.9919   -4.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5992   -1.3423   -2.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6111   -2.3509   -2.8343 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7973   -1.7997   -3.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8656   -2.7618   -3.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0519   -2.0468   -4.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3652   -0.8450   -3.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2393   -3.3195   -2.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1990   -4.3738   -2.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9949   -3.8775   -1.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3351   -4.2672   -0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8734   -2.8457   -1.4022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7001   -3.4506   -0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420   -0.2664   -3.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    0.0874   -0.8964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4503   -1.3064   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    0.1199   -1.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4379    0.6716   -0.3652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0107    1.6927    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -0.4168    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    0.1593    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    0.9847    0.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8838    3.0335    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396    3.5708    1.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7379    4.9474    0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343    3.2439    0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3591    4.1756    1.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1065    0.6396   -0.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2015   -0.7596   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5087    1.2549   -0.3505 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4680    0.2985   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    1.6674    1.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1986    2.1641    1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9141    3.4625    3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5627    2.8395    3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1976    1.7289    3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2600    3.7318    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956    0.7653    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2048    1.7446    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552   -0.0412    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -0.2847    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    1.1499    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728   -1.2836    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    3.1388   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    1.2035   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    0.1920    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.6413    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -0.0166    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.1769    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    1.9046    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    3.0846    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    3.2575    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    3.6076   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    1.9114   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    3.5111   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    2.8332   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    0.5011   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    3.0353   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    2.3814   -3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512    0.5672   -3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782    0.6412   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0073    2.2846   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7623    1.4076   -3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3438    2.3287   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049   -0.3152   -5.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8029    1.3250   -5.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9032   -0.7101   -4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5555   -3.5797   -4.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5176   -0.3694   -3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0040301 (26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      12.626   2.688   3.061  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.851   2.740   1.553  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.589   2.677   0.869  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.152   1.344   0.596  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.846   1.383   0.015  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.815   1.798   0.938  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.609   0.842   0.772  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.084   0.327   2.123  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.072  -0.455   2.789  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.574   1.413  -0.036  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.003   2.628   0.459  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.978   2.342   1.416  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.765   1.863   0.825  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.040   1.047   1.897  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.685   0.545   1.401  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.733   1.667   0.891  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.259   2.523   2.089  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.507   2.580  -0.071  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.016   2.974  -1.260  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.336   2.611  -1.787  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.268   2.009  -0.724  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.461   1.309  -1.381  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.386   2.110  -2.290  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.519   1.109  -2.524  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.810   1.708  -2.576  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.714   0.693  -2.101  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.068   1.304  -1.806  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.668   1.394  -3.192  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.079   0.177  -3.918  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.574   0.548  -5.315  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.079  -0.992  -4.030  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.599  -1.342  -2.742  0.00  0.00           O+0
HETATM   33  C   UNK     0     -10.611  -2.351  -2.834  0.00  0.00           C+0
HETATM   34  O   UNK     0     -11.797  -1.800  -3.400  0.00  0.00           O+0
HETATM   35  C   UNK     0     -12.866  -2.762  -3.495  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.052  -2.047  -4.154  0.00  0.00           C+0
HETATM   37  O   UNK     0     -14.365  -0.845  -3.448  0.00  0.00           O+0
HETATM   38  C   UNK     0     -13.239  -3.320  -2.112  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.199  -4.374  -2.237  0.00  0.00           O+0
HETATM   40  C   UNK     0     -11.995  -3.878  -1.419  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.335  -4.267  -0.079  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.873  -2.846  -1.402  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.700  -3.451  -0.835  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.942  -0.266  -3.140  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.991   0.087  -0.896  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.450  -1.306  -0.494  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.523   0.120  -1.336  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.438   0.672  -0.365  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.011   1.693   0.650  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.659  -0.417   0.389  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.415   0.159   1.089  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.488   0.985   0.153  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.884   3.034   0.371  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.040   3.571   1.104  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.738   4.947   0.811  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.434   3.244   0.587  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.359   4.176   1.180  0.00  0.00           O+0
HETATM   58  C   UNK     0      12.107   0.640  -0.395  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.201  -0.760  -0.055  0.00  0.00           O+0
HETATM   60  C   UNK     0      13.509   1.255  -0.351  0.00  0.00           C+0
HETATM   61  O   UNK     0      14.468   0.299  -0.834  0.00  0.00           O+0
HETATM   62  C   UNK     0      13.854   1.667   1.081  0.00  0.00           C+0
HETATM   63  O   UNK     0      15.199   2.164   1.103  0.00  0.00           O+0
HETATM   64  H   UNK     0      11.914   3.462   3.365  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.563   2.840   3.606  0.00  0.00           H+0
HETATM   66  H   UNK     0      12.198   1.729   3.369  0.00  0.00           H+0
HETATM   67  H   UNK     0      13.260   3.732   1.326  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.096   0.765   1.528  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.205   1.745   1.962  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.955  -0.041   0.219  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.186  -0.285   1.984  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.814   1.150   2.791  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.173  -1.284   2.286  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.558   3.139  -0.403  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.992   1.204  -0.024  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.663   0.192   2.187  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.922   1.641   2.811  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.210  -0.017   2.214  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.868  -0.177   0.593  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.169   1.905   2.885  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.079   3.085   2.550  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.496   3.257   1.791  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.616   3.608  -1.910  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.196   1.911  -2.620  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.804   3.511  -2.204  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.627   2.833  -0.098  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.040   0.501  -2.005  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.743   3.035  -1.827  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.903   2.381  -3.234  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.351   0.567  -3.465  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.678   0.641  -1.184  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.007   2.285  -1.324  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.762   1.408  -3.179  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.344   2.329  -3.666  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.105  -0.315  -5.800  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.803   1.325  -5.261  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.387   0.909  -5.953  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.903  -0.710  -4.695  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.572  -1.874  -4.441  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.235  -3.174  -3.457  0.00  0.00           H+0
HETATM  101  H   UNK     0     -12.556  -3.580  -4.158  0.00  0.00           H+0
HETATM  102  H   UNK     0     -14.944  -2.678  -4.191  0.00  0.00           H+0
HETATM  103  H   UNK     0     -13.793  -1.755  -5.177  0.00  0.00           H+0
HETATM  104  H   UNK     0     -13.518  -0.369  -3.353  0.00  0.00           H+0
HETATM  105  H   UNK     0     -13.686  -2.540  -1.483  0.00  0.00           H+0
HETATM  106  H   UNK     0     -14.297  -4.737  -1.333  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.663  -4.798  -1.916  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.478  -4.444   0.361  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.141  -2.008  -0.746  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.977  -2.813  -1.002  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.162   0.749  -0.044  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.865  -1.671   0.356  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.502  -1.293  -0.194  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.338  -2.027  -1.311  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.207  -0.862  -1.715  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.646   2.445   0.170  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.612   1.184   1.412  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.235   2.240   1.191  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.303  -0.907   1.128  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.334  -1.202  -0.307  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.748   0.767   1.935  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.853  -0.678   1.518  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.064   0.251  -0.552  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.390   3.581  -0.433  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.788   3.761   1.187  0.00  0.00           H+0
HETATM  126  H   UNK     0       7.012   3.494   2.197  0.00  0.00           H+0
HETATM  127  H   UNK     0       7.550   5.434   1.062  0.00  0.00           H+0
HETATM  128  H   UNK     0       8.491   3.419  -0.495  0.00  0.00           H+0
HETATM  129  H   UNK     0      10.253   3.855   0.930  0.00  0.00           H+0
HETATM  130  H   UNK     0      11.719   0.674  -1.420  0.00  0.00           H+0
HETATM  131  H   UNK     0      13.014  -1.064  -0.513  0.00  0.00           H+0
HETATM  132  H   UNK     0      13.564   2.129  -1.011  0.00  0.00           H+0
HETATM  133  H   UNK     0      15.339   0.688  -0.611  0.00  0.00           H+0
HETATM  134  H   UNK     0      13.837   0.783   1.730  0.00  0.00           H+0
HETATM  135  H   UNK     0      15.428   2.357   2.030  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2   62    3    1   67                                             
CONECT    3    2    4                                                       
CONECT    4    3   58    5   68                                             
CONECT    5    6    4                                                       
CONECT    6   56    7    5   69                                             
CONECT    7    8    6   10   70                                             
CONECT    8    7    9   71   72                                             
CONECT    9    8   73                                                       
CONECT   10    7   11                                                       
CONECT   11   54   10   12   74                                             
CONECT   12   13   11                                                       
CONECT   13   14   12   53   75                                             
CONECT   14   13   15   76   77                                             
CONECT   15   14   16   78   79                                             
CONECT   16   17   52   15   18                                             
CONECT   17   16   80   81   82                                             
CONECT   18   53   16   19                                                  
CONECT   19   18   20   83                                                  
CONECT   20   19   21   84   85                                             
CONECT   21   86   52   20   22                                             
CONECT   22   87   48   23   21                                             
CONECT   23   22   24   88   89                                             
CONECT   24   47   25   90   23                                             
CONECT   25   24   26                                                       
CONECT   26   27   25   45   44                                             
CONECT   27   26   28   91   92                                             
CONECT   28   27   29   93   94                                             
CONECT   29   28   30   31   44                                             
CONECT   30   29   95   96   97                                             
CONECT   31   29   32   98   99                                             
CONECT   32   31   33                                                       
CONECT   33   42   34   32  100                                             
CONECT   34   35   33                                                       
CONECT   35   38   34   36  101                                             
CONECT   36   35   37  102  103                                             
CONECT   37   36  104                                                       
CONECT   38   40   35   39  105                                             
CONECT   39   38  106                                                       
CONECT   40   42   38   41  107                                             
CONECT   41   40  108                                                       
CONECT   42   33   40   43  109                                             
CONECT   43   42  110                                                       
CONECT   44   29   26                                                       
CONECT   45   26   47   46  111                                             
CONECT   46   45  112  113  114                                             
CONECT   47   24   45  115   48                                             
CONECT   48   49   50   22   47                                             
CONECT   49   48  116  117  118                                             
CONECT   50   48   51  119  120                                             
CONECT   51   52   50  121  122                                             
CONECT   52  123   21   51   16                                             
CONECT   53   13   18  124  125                                             
CONECT   54   11   56   55  126                                             
CONECT   55   54  127                                                       
CONECT   56   54    6   57  128                                             
CONECT   57   56  129                                                       
CONECT   58   60    4   59  130                                             
CONECT   59   58  131                                                       
CONECT   60   58   62   61  132                                             
CONECT   61   60  133                                                       
CONECT   62   60    2   63  134                                             
CONECT   63   62  135                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    4                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74   11                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   33                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   57                                                            
CONECT  130   58                                                            
CONECT  131   59                                                            
CONECT  132   60                                                            
CONECT  133   61                                                            
CONECT  134   62                                                            
CONECT  135   63                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  286    0
END
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3D PDB for NP0040301 (26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+)

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SMILES for NP0040301 (26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2(O[C@@]3(O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])=C7C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0040301 (26-O-(beta-D-glucopyranosyl)nuatigenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-+)
InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,63-45)18-56-39-35(53)33(51)31(49)27(16-46)59-39)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)58-41-37(55)34(52)38(28(17-47)60-41)61-40-36(54)32(50)30(48)20(2)57-40/h6,19-20,22-41,46-55H,7-18H2,1-5H3/t19-,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-/m0/s1
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View in JSmol
Synonyms
ValueSource
[(22S,25R)-26-(b-D-Glucopyranosyloxy)-22,25-epoxyfurosta-5-ene-3b-yl]4-O-(a-L-rhamnopyranosyl)-b-D-glucopyranosideGenerator
[(22S,25R)-26-(Β-D-glucopyranosyloxy)-22,25-epoxyfurosta-5-ene-3β-yl]4-O-(α-L-rhamnopyranosyl)-β-D-glucopyranosideGenerator
Chemical FormulaC45H72O18
Average Mass901.0530 Da
Monoisotopic Mass900.47187 Da
IUPAC Name(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2S,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2S,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]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])(OC([H])([H])[C@@]2(O[C@@]3(O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])=C7C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,63-45)18-56-39-35(53)33(51)31(49)27(16-46)59-39)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)58-41-37(55)34(52)38(28(17-47)60-41)61-40-36(54)32(50)30(48)20(2)57-40/h6,19-20,22-41,46-55H,7-18H2,1-5H3/t19-,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-/m0/s1
InChI KeyVYTUBNGCZIZAET-CFSIXDTISA-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 virginianumJEOL database
    • Lu, Y., et al, Phytochem. 72, 668 (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
logP0.19ALOGPS
logP-0.5ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area276.14 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity217.49 m³·mol⁻¹ChemAxon
Polarizability99.19 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53231750  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Lu, Y., et al. (2011). Lu, Y., et al, Phytochem. 72, 668 (2011). Phytochem..