NP-MRD: Showing NP-Card for 4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil (NP0026063)

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Record Information

Version

2.0

Created at

2021-06-19 18:01:10 UTC

Updated at

2021-06-29 23:51:22 UTC

NP-MRD ID

NP0026063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil

Provided By

JEOL Database JEOL Logo

Description

4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil is found in Valerian. 4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil was first documented in 2002 (Schumacher, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120013D          

114119  0  0  0  0            999 V2000
   -1.3080   -0.2475    4.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.8396    5.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -0.9409    5.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.4361    4.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.6280    4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.0704    3.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2104   -0.4365    3.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -1.0143    2.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5463   -1.6202    1.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1998   -2.8303    2.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -2.0047    0.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6158   -2.4837   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -1.7415   -1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -2.1332   -2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -3.2814   -2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -3.5909   -2.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -3.3879   -1.7643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3012   -1.9895   -1.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -1.7676   -0.6875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5209   -0.2650   -0.4227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4601    0.0535    0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -2.3276   -1.3040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8057   -2.1395   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -3.8182   -1.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6762   -4.3076   -2.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -4.0605   -2.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0770   -5.4795   -2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -4.1006   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -5.2590   -0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -6.1110    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -3.6855   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -0.5565    1.7811 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5145    0.6638    0.8458 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3886    1.5168    1.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.1302    0.3611 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1715    1.8242   -0.9984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0351    1.3819   -1.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    2.5653   -2.2947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0088    2.1991   -3.7491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8516    1.0328   -3.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    2.7867   -1.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    3.5377   -1.9503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3698    4.7989   -2.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    5.5961   -3.0060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7757    6.8523   -3.6128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9308    6.4803   -4.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    5.9543   -1.9310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5181    6.7234   -2.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    4.6660   -1.3241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8834    5.0035   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    3.7510   -0.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4967    2.5337   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    3.7040   -2.1833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3977    3.6687   -3.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    3.3415   -0.8655 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387    3.9725   -0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -1.2919    5.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -1.7895    6.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.6146    6.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -2.1176    7.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.2894    4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -0.8060    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.8057    3.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.1192    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    1.0218    3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288   -0.2169    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -1.7575    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -2.6462    3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -2.8155    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -1.1600   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.8403   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -1.5335   -3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -3.8638   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -2.2588    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2500   -0.5102    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.8023   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -2.6863   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4286   -5.1993   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -3.6630   -3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6842   -5.6146    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -6.4637   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4776   -1.0065    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    1.2654    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383    0.3960   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    1.4244    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.0421    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    1.5622   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    3.0064   -4.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3008    2.9646   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    5.0226   -3.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    7.5403   -3.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5237    7.2980   -5.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2106    6.7147   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5302   -1.8739    6.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

114119  0  0  0  0  0  0  0  0999 V2000
   -1.3080   -0.2475    4.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.8396    5.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -0.9409    5.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9158   -0.6280    4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.0704    3.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2104   -0.4365    3.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -1.0143    2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -1.6202    1.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8057   -2.1395   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120013D          

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M  END
> <DATABASE_ID>
NP0026063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC([H])([H])[C@](O[H])(C([H])([H])C2=C([H])C([H])=C(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C(OC([H])([H])[H])=C2[H])[C@]1([H])C([H])([H])OC([H])([H])[C@@]1([H])O[C@](O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O22/c1-52-21-8-17(4-5-19(21)42)33-18(12-54-13-25-28(45)34(50)38(14-41,59-25)60-36-32(49)30(47)27(44)24(11-40)58-36)37(51,15-55-33)9-16-3-6-20(22(7-16)53-2)56-35-31(48)29(46)26(43)23(10-39)57-35/h3-8,18,23-36,39-51H,9-15H2,1-2H3/t18-,23+,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38+/m1/s1

> <INCHI_KEY>
NVEGRZMDXHGAHQ-CDHQLGCPSA-N

> <FORMULA>
C38H54O22

> <MOLECULAR_WEIGHT>
862.828

> <EXACT_MASS>
862.310673379

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
83.66181046418285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-(4-{[(3S,4R,5S)-4-({[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}methyl)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-4.150156053666667

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.715527110126148

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.903844401571051

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953658794324

> <JCHEM_POLAR_SURFACE_AREA>
346.06

> <JCHEM_REFRACTIVITY>
195.6923000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-(4-{[(3S,4R,5S)-4-({[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}methyl)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114119  0  0  0  0  0  0  0  0999 V2000
   -1.3080   -0.2475    4.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6523   -0.9409    5.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.4361    4.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.6280    4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.0704    3.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2104   -0.4365    3.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -1.0143    2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -1.6202    1.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1998   -2.8303    2.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -2.0047    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -2.4837   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -1.7415   -1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -2.1332   -2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -3.2814   -2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -3.5909   -2.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0770   -5.4795   -2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9746   -3.6855   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -0.5565    1.7811 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5145    0.6638    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    1.5168    1.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.1302    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    1.8242   -0.9984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0351    1.3819   -1.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0088    2.1991   -3.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    1.0328   -3.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8380    3.5377   -1.9503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3698    4.7989   -2.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    5.5961   -3.0060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7757    6.8523   -3.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    6.4803   -4.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    5.9543   -1.9310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5181    6.7234   -2.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    4.6660   -1.3241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8834    5.0035   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    3.7510   -0.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4967    2.5337   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    3.7040   -2.1833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3977    3.6687   -3.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    3.3415   -0.8655 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387    3.9725   -0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -1.2919    5.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -1.7895    6.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.6146    6.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -2.1176    7.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.2894    4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -0.8060    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.8057    3.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.1192    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    1.0218    3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288   -0.2169    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -1.7575    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -2.6462    3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -2.8155    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -1.1600   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5122   -1.5335   -3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1508    0.0421    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3008    2.9646   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    5.0226   -3.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    7.5403   -3.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    7.3683   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    7.2980   -5.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    6.5565   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3999    4.1954    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.9524   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    4.7136   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4271    3.6355   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4959   -1.4225    5.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -2.3056    7.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -1.8739    6.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 68  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.308  -0.248   4.001  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.715  -0.840   5.154  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.652  -0.941   5.161  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.520  -0.436   4.192  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.916  -0.628   4.294  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.826  -0.070   3.209  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.210  -0.437   3.434  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.749  -1.014   2.229  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.546  -1.620   1.518  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.200  -2.830   2.227  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.834  -2.005   0.049  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.616  -2.484  -0.725  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.105  -1.742  -1.798  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.926  -2.133  -2.429  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.258  -3.281  -2.005  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.082  -3.591  -2.641  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.044  -3.388  -1.764  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.301  -1.990  -1.575  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.403  -1.768  -0.688  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.521  -0.265  -0.423  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.460   0.054   0.600  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.693  -2.328  -1.304  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.806  -2.139  -0.422  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.510  -3.818  -1.597  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.676  -4.308  -2.276  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.256  -4.061  -2.439  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.077  -5.479  -2.580  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.802  -4.101  -1.007  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.123  -5.259  -0.733  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.670  -6.111   0.267  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.975  -3.686  -0.369  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.475  -0.557   1.781  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.515   0.664   0.846  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.389   1.517   1.095  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.219   1.130   0.361  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.172   1.824  -0.998  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.035   1.382  -1.755  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.637   2.565  -2.295  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.009   2.199  -3.749  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.852   1.033  -3.767  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.749   2.787  -1.408  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.838   3.538  -1.950  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.370   4.799  -2.414  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.411   5.596  -3.006  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.776   6.852  -3.613  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.931   6.480  -4.705  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.442   5.954  -1.931  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.518   6.723  -2.470  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.998   4.666  -1.324  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.883   5.003  -0.243  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.878   3.751  -0.825  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.497   2.534  -0.386  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.404   3.704  -2.183  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.398   3.669  -3.221  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.068   3.341  -0.866  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.339   3.973  -0.725  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.424  -1.292   5.422  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.563  -1.790   6.401  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.193  -1.615   6.259  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.373  -2.118   7.231  0.00  0.00           O+0
HETATM   61  H   UNK     0      -2.394  -0.289   4.126  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.055  -0.806   3.094  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.023   0.806   3.911  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.135   0.119   3.343  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.780   1.022   3.301  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.229  -0.217   1.653  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.499  -1.758   2.514  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.237  -2.646   3.185  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.575  -2.816   0.022  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.294  -1.160  -0.479  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.606  -0.840  -2.144  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.512  -1.534  -3.236  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.869  -3.864  -0.791  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.209  -2.259   0.276  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.811   0.263  -1.335  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.553   0.133  -0.110  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.250  -0.510   0.435  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.930  -1.802  -2.238  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.524  -2.686  -0.807  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.457  -4.385  -0.659  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.429  -5.199  -2.596  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.401  -3.663  -3.451  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.169  -5.603  -2.924  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.019  -6.987   0.350  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.684  -5.615   1.243  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.667  -6.464  -0.016  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.411  -4.280   0.428  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.478  -1.006   1.746  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.412   1.265   1.029  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.538   0.396  -0.209  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.348   1.424   0.957  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.151   0.042   0.248  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.071   1.562  -1.568  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.537   3.006  -4.263  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.119   1.942  -4.333  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.372   0.375  -3.224  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.301   2.965  -2.762  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.873   5.023  -3.821  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.535   7.540  -3.997  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.154   7.368  -2.874  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.524   7.298  -5.038  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.977   6.556  -1.140  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.211   6.715  -1.777  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.622   4.141  -2.059  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.083   4.148   0.190  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.400   4.195   0.057  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.793   1.952  -0.026  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.010   4.714  -2.158  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.164   4.149  -2.844  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.427   3.636  -0.025  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.714   3.632   0.112  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.496  -1.423   5.554  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.958  -2.306   7.271  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.530  -1.874   6.948  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    3    1                                                       
CONECT    3   59    4    2                                                  
CONECT    4    5    3   64                                                  
CONECT    5    4   57    6                                                  
CONECT    6    7   32    5   65                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   66   67                                             
CONECT    9    8   32   11   10                                             
CONECT   10    9   68                                                       
CONECT   11    9   12   69   70                                             
CONECT   12   13   31   11                                                  
CONECT   13   12   14   71                                                  
CONECT   14   13   15   72                                                  
CONECT   15   14   28   16                                                  
CONECT   16   17   15                                                       
CONECT   17   26   18   16   73                                             
CONECT   18   17   19                                                       
CONECT   19   18   22   20   74                                             
CONECT   20   21   19   75   76                                             
CONECT   21   20   77                                                       
CONECT   22   19   24   23   78                                             
CONECT   23   22   79                                                       
CONECT   24   25   22   26   80                                             
CONECT   25   24   81                                                       
CONECT   26   17   27   24   82                                             
CONECT   27   26   83                                                       
CONECT   28   15   31   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   84   85   86                                             
CONECT   31   28   12   87                                                  
CONECT   32    9    6   33   88                                             
CONECT   33   32   34   89   90                                             
CONECT   34   35   33                                                       
CONECT   35   36   34   91   92                                             
CONECT   36   55   35   37   93                                             
CONECT   37   38   36                                                       
CONECT   38   41   39   53   37                                             
CONECT   39   38   40   94   95                                             
CONECT   40   39   96                                                       
CONECT   41   38   42                                                       
CONECT   42   41   51   43   97                                             
CONECT   43   42   44                                                       
CONECT   44   47   43   45   98                                             
CONECT   45   46   44   99  100                                             
CONECT   46   45  101                                                       
CONECT   47   44   49   48  102                                             
CONECT   48   47  103                                                       
CONECT   49   50   47   51  104                                             
CONECT   50   49  105                                                       
CONECT   51   52   49   42  106                                             
CONECT   52   51  107                                                       
CONECT   53   54   55   38  108                                             
CONECT   54   53  109                                                       
CONECT   55   36   56   53  110                                             
CONECT   56   55  111                                                       
CONECT   57    5   58  112                                                  
CONECT   58   57   59  113                                                  
CONECT   59   58    3   60                                                  
CONECT   60   59  114                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    4                                                            
CONECT   65    6                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   17                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   42                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   51                                                            
CONECT  107   52                                                            
CONECT  108   53                                                            
CONECT  109   54                                                            
CONECT  110   55                                                            
CONECT  111   56                                                            
CONECT  112   57                                                            
CONECT  113   58                                                            
CONECT  114   60                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  238    0
END

RDKit          3D

114119  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₄O₂₂

Average Mass

862.8280 Da

Monoisotopic Mass

862.31067 Da

IUPAC Name

(2R,3S,4R,5R,6S)-2-(4-{[(3S,4R,5S)-4-({[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}methyl)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC([H])([H])[C@](O[H])(C([H])([H])C2=C([H])C([H])=C(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C(OC([H])([H])[H])=C2[H])[C@]1([H])C([H])([H])OC([H])([H])[C@@]1([H])O[C@](O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C38H54O22/c1-52-21-8-17(4-5-19(21)42)33-18(12-54-13-25-28(45)34(50)38(14-41,59-25)60-36-32(49)30(47)27(44)24(11-40)58-36)37(51,15-55-33)9-16-3-6-20(22(7-16)53-2)56-35-31(48)29(46)26(43)23(10-39)57-35/h3-8,18,23-36,39-51H,9-15H2,1-2H3/t18-,23+,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38+/m1/s1

InChI Key

NVEGRZMDXHGAHQ-CDHQLGCPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Valerian	JEOL database	Schumacher, B., et al, J. Nat. Prod. 65, 1479 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-4.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	346.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	195.69 m³·mol⁻¹	ChemAxon
Polarizability	83.66 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Schumacher, B., et al. (2002). Schumacher, B., et al, J. Nat. Prod. 65, 1479 (2002). J. Nat. Prod..

Showing NP-Card for 4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil (NP0026063)

MOL for NP0026063 (4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil)

3D MOL for NP0026063 (4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil)

3D SDF for NP0026063 (4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil)

3D-SDF for NP0026063 (4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil)

PDB for NP0026063 (4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil)

3D PDB for NP0026063 (4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil)

SMILES for NP0026063 (4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil)

INCHI for NP0026063 (4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil)

Structure for NP0026063 (4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil)

3D Structure for NP0026063 (4'-O-beta-D-glucosyl-9-O-(6''-deoxysaccharosyl)olivil)