NP-MRD: Showing NP-Card for sinocrassoside B4 (NP0037564)

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Record Information

Version

2.0

Created at

2021-06-20 20:27:36 UTC

Updated at

2021-06-30 00:09:49 UTC

NP-MRD ID

NP0037564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sinocrassoside B4

Provided By

JEOL Database JEOL Logo

Description

sinocrassoside B4 is found in Sinocrassula indica. sinocrassoside B4 was first documented in 2008 (Morikawa, T.,et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122273D          

108113  0  0  0  0            999 V2000
    4.5159    4.0683   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    3.2029    0.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1086    3.5486   -0.8672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5208    4.9290   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    2.5136   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    1.9306    0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    2.3384   -1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    1.3537   -1.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0714    2.0547   -1.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1552    1.1291   -1.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    0.3100   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -1.0640   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.9413    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -3.2682    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -1.4478    1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -2.3230    2.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8213   -2.8255    4.4767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7510   -2.1670    5.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -2.4035    4.9678 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0089   -1.5556    5.8829 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4554   -0.2359    5.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -3.8916    5.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7831   -4.1551    4.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -4.7071    4.2520 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7050   -6.1054    4.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -4.3562    4.5819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1966   -5.1152    3.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.3498    4.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    0.4054    5.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    0.6403    6.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    1.4010    7.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.9148    7.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    2.6516    8.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    1.6752    6.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    2.1738    6.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    0.9342    5.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.4596    3.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -0.0835    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741    0.8020    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    2.9158   -2.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    2.2337   -3.9970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7970    3.2693   -5.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.5384   -4.3264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2162    0.7818   -5.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.5924   -3.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5573    0.0087   -3.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -1.1357   -2.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4093   -0.6983   -1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -1.7921   -0.5772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1516   -1.2256    0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0345   -0.6131    1.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -2.6139   -1.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2028   -3.7361   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -3.1017   -2.5872 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5623   -3.7636   -3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.9566   -3.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4085   -2.5037   -4.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    5.1158    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    4.0135   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    3.7253    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    3.2926    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    2.1525   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    3.4999   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    5.7209   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    5.0273    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5201    0.6302   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    2.7401   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -1.4471   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -3.7759    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -2.5024    3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0322   -1.4874    5.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368   -1.9599    6.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8433   -5.1312    4.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -4.5506    3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -6.5596    4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -4.7016    5.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9655    1.5902    8.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    2.9137    8.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    1.6204    5.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    0.7676    4.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.8659    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.4975   -3.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    2.8138   -6.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7371    3.7681   -4.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
    4.5159    4.0683   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    3.2029    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0120    2.5136   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122273D          

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    2.7821   -1.3091   -3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0037564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=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(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O22/c1-4-12(2)35(52)58-34-32(59-36-29(50)27(48)24(45)20(10-39)56-36)23(44)13(3)53-38(34)54-15-8-18(43)22-19(9-15)55-31(14-5-6-16(41)17(42)7-14)33(26(22)47)60-37-30(51)28(49)25(46)21(11-40)57-37/h5-9,12-13,20-21,23-25,27-30,32,34,36-46,48-51H,4,10-11H2,1-3H3/t12-,13-,20+,21-,23-,24+,25-,27-,28+,29+,30-,32+,34+,36-,37+,38-/m0/s1

> <INCHI_KEY>
LCTVQCQZINEREW-PLHFMMAYSA-N

> <FORMULA>
C38H48O22

> <MOLECULAR_WEIGHT>
856.78

> <EXACT_MASS>
856.263723186

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
81.69517810786063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-1.0076128676666647

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.57024707411776

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083758658474578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505512

> <JCHEM_POLAR_SURFACE_AREA>
350.74000000000007

> <JCHEM_REFRACTIVITY>
195.24340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
    4.5159    4.0683   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    3.2029    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    3.5486   -0.8672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5208    4.9290   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    2.5136   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    1.9306    0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    2.3384   -1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    1.3537   -1.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0714    2.0547   -1.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1552    1.1291   -1.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    0.3100   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -1.0640   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.9413    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -3.2682    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -1.4478    1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -2.3230    2.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -3.5437    2.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -1.6748    3.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -2.4747    4.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -2.8255    4.4767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7510   -2.1670    5.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -2.4035    4.9678 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0089   -1.5556    5.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.2359    5.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -3.8916    5.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7831   -4.1551    4.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -4.7071    4.2520 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7050   -6.1054    4.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -4.3562    4.5819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1966   -5.1152    3.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.3498    4.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    0.4054    5.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    0.6403    6.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    1.4010    7.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.9148    7.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    2.6516    8.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    1.6752    6.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    2.1738    6.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    0.9342    5.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.4596    3.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -0.0835    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741    0.8020    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    2.9158   -2.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    2.2337   -3.9970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7970    3.2693   -5.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.5384   -4.3264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2162    0.7818   -5.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.5924   -3.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5573    0.0087   -3.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -1.1357   -2.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4093   -0.6983   -1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -1.7921   -0.5772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1516   -1.2256    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.6131    1.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -2.6139   -1.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2028   -3.7361   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -3.1017   -2.5872 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5623   -3.7636   -3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.9566   -3.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4085   -2.5037   -4.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    5.1158    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    4.0135   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    3.7253    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    3.2926    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    2.1525   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    3.4999   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    5.7209   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    5.0273    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    5.1070   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    0.6302   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    2.7401   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -1.4471   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -3.7759    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -2.5024    3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -2.0425    3.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -1.4874    5.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368   -1.9599    6.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.4152    6.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -4.2164    6.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -5.1312    4.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -4.5506    3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -6.5596    4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -4.7016    5.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -4.6393    3.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    0.2421    6.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    1.5902    8.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    2.9137    8.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    1.6204    5.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    0.7676    4.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.8659    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.4975   -3.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    2.8138   -6.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    4.0519   -5.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    3.7681   -4.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    2.2780   -4.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994    0.2457   -5.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.2193   -3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -1.7446   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -2.4074   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -0.4695    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -2.0181    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.2573    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815   -2.0033   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -4.3677   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -3.8725   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -3.1126   -3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821   -1.3091   -3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -3.1882   -4.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 49  1  0
 41 40  1  0
 15 16  1  0
 16 18  1  0
 18 31  2  0
 31 40  1  0
 31 32  1  0
 20 29  1  0
 32 33  2  0
 29 27  1  0
 33 34  1  0
 27 25  1  0
 34 35  2  0
 25 22  1  0
 35 37  1  0
 22 21  1  0
 37 39  2  0
 39 32  1  0
 21 20  1  0
 16 17  2  0
 13 14  1  0
 18 19  1  0
 25 26  1  0
 37 38  1  0
 27 28  1  0
 35 36  1  0
 11 10  1  0
 29 30  1  0
 44 45  1  0
 23 24  1  0
 11 12  2  0
 46 48  1  0
 48  8  1  0
  8  9  1  0
  9 43  1  0
 11 42  1  0
 50 59  1  0
 59 57  1  0
 57 55  1  0
 55 52  1  0
 52 51  1  0
 51 50  1  0
 55 56  1  0
 57 58  1  0
 59 60  1  0
 12 13  1  0
 53 54  1  0
 13 15  2  0
  7  5  1  0
 41 42  2  0
  5  3  1  0
 41 15  1  0
  3  2  1  0
 43 44  1  0
  2  1  1  0
 44 46  1  0
  5  6  2  0
  9 10  1  0
  3  4  1  0
 46 47  1  0
  8  7  1  0
 22 23  1  0
 20 19  1  0
 52 53  1  0
 50 49  1  0
 47 96  1  0
 46 95  1  6
  9 71  1  1
 44 91  1  1
  8 70  1  1
 48 97  1  1
 45 92  1  0
 45 93  1  0
 45 94  1  0
 20 74  1  6
 25 79  1  1
 26 80  1  0
 27 81  1  6
 28 82  1  0
 29 83  1  1
 30 84  1  0
 23 76  1  0
 23 77  1  0
 22 75  1  6
 24 78  1  0
 12 72  1  0
 42 90  1  0
 33 85  1  0
 34 86  1  0
 39 89  1  0
 14 73  1  0
 38 88  1  0
 36 87  1  0
 50 98  1  1
 55103  1  6
 56104  1  0
 57105  1  1
 58106  1  0
 59107  1  6
 60108  1  0
 53100  1  0
 53101  1  0
 52 99  1  1
 54102  1  0
  3 66  1  6
  2 64  1  0
  2 65  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  4 67  1  0
  4 68  1  0
  4 69  1  0
M  END

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       4.516   4.068  -0.191  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.289   3.203   0.054  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.109   3.549  -0.867  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.521   4.929  -0.594  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.012   2.514  -0.702  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.748   1.931   0.343  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.350   2.338  -1.878  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.711   1.354  -1.853  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.071   2.055  -1.626  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.155   1.129  -1.402  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.947   0.310  -0.323  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.951  -1.064  -0.569  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.564  -1.941   0.439  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.507  -3.268   0.111  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.209  -1.448   1.697  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.688  -2.323   2.750  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.675  -3.544   2.605  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.140  -1.675   3.968  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.508  -2.475   4.904  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.821  -2.825   4.477  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.751  -2.167   5.349  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.118  -2.404   4.968  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.009  -1.556   5.883  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.455  -0.236   5.972  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.453  -3.892   5.086  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.783  -4.155   4.639  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.465  -4.707   4.252  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.705  -6.105   4.481  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.010  -4.356   4.582  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.197  -5.115   3.675  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334  -0.350   4.106  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.864   0.405   5.273  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.727   0.640   6.355  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.300   1.401   7.446  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.012   1.915   7.450  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.410   2.652   8.519  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.855   1.675   6.388  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.126   2.174   6.480  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.436   0.934   5.289  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.960   0.460   3.173  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.288  -0.084   1.958  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.674   0.802   0.954  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.376   2.916  -2.739  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.436   2.234  -3.997  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.797   3.269  -5.058  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.105   1.538  -4.326  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.216   0.782  -5.537  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.722   0.592  -3.182  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.557   0.009  -3.505  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.886  -1.136  -2.705  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.409  -0.698  -1.449  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.739  -1.792  -0.577  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.152  -1.226   0.788  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.034  -0.613   1.437  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.875  -2.614  -1.198  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.203  -3.736  -0.378  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.455  -3.102  -2.587  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.562  -3.764  -3.225  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.947  -1.957  -3.466  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.409  -2.504  -4.679  0.00  0.00           O+0
HETATM   61  H   UNK     0       4.324   5.116   0.059  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.833   4.013  -1.237  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.348   3.725   0.433  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.990   3.293   1.106  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.570   2.152  -0.098  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.461   3.500  -1.906  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.243   5.721  -0.813  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.210   5.027   0.452  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.636   5.107  -1.215  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.520   0.630  -1.058  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.997   2.740  -0.774  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.201  -1.447  -1.555  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.255  -3.776   0.915  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.004  -2.502   3.443  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.257  -2.042   3.940  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.032  -1.487   5.503  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.037  -1.960   6.900  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.544  -0.415   6.293  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.391  -4.216   6.132  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.843  -5.131   4.579  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.659  -4.551   3.183  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.939  -6.560   4.072  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.756  -4.702   5.591  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.654  -4.639   3.550  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.739   0.242   6.349  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.966   1.590   8.283  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.324   2.914   8.288  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.720   1.620   5.928  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.103   0.768   4.447  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.716   1.866   1.169  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.250   1.498  -3.969  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.909   2.814  -6.046  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.032   4.052  -5.115  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.737   3.768  -4.798  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.310   2.278  -4.480  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.399   0.246  -5.591  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.461  -0.219  -3.156  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.015  -1.745  -2.553  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.841  -2.407  -0.430  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.938  -0.470   0.688  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.511  -2.018   1.450  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.903   0.257   0.995  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.781  -2.003  -1.289  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.691  -4.368  -0.945  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.680  -3.873  -2.493  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.275  -3.113  -3.365  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.782  -1.309  -3.761  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.036  -3.188  -4.982  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    3    1   64   65                                             
CONECT    3    5    2    4   66                                             
CONECT    4    3   67   68   69                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8   48    9    7   70                                             
CONECT    9    8   43   10   71                                             
CONECT   10   11    9                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13   72                                                  
CONECT   13   14   12   15                                                  
CONECT   14   13   73                                                       
CONECT   15   16   13   41                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   31   19                                                  
CONECT   19   18   20                                                       
CONECT   20   29   21   19   74                                             
CONECT   21   22   20                                                       
CONECT   22   25   21   23   75                                             
CONECT   23   24   22   76   77                                             
CONECT   24   23   78                                                       
CONECT   25   27   22   26   79                                             
CONECT   26   25   80                                                       
CONECT   27   29   25   28   81                                             
CONECT   28   27   82                                                       
CONECT   29   20   27   30   83                                             
CONECT   30   29   84                                                       
CONECT   31   18   40   32                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   85                                                  
CONECT   34   33   35   86                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35   87                                                       
CONECT   37   35   39   38                                                  
CONECT   38   37   88                                                       
CONECT   39   37   32   89                                                  
CONECT   40   41   31                                                       
CONECT   41   40   42   15                                                  
CONECT   42   11   41   90                                                  
CONECT   43    9   44                                                       
CONECT   44   45   43   46   91                                             
CONECT   45   44   92   93   94                                             
CONECT   46   48   44   47   95                                             
CONECT   47   46   96                                                       
CONECT   48   49   46    8   97                                             
CONECT   49   48   50                                                       
CONECT   50   59   51   49   98                                             
CONECT   51   52   50                                                       
CONECT   52   55   51   53   99                                             
CONECT   53   54   52  100  101                                             
CONECT   54   53  102                                                       
CONECT   55   57   52   56  103                                             
CONECT   56   55  104                                                       
CONECT   57   59   55   58  105                                             
CONECT   58   57  106                                                       
CONECT   59   50   57   60  107                                             
CONECT   60   59  108                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72   12                                                            
CONECT   73   14                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   42                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   45                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   50                                                            
CONECT   99   52                                                            
CONECT  100   53                                                            
CONECT  101   53                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
CONECT  104   56                                                            
CONECT  105   57                                                            
CONECT  106   58                                                            
CONECT  107   59                                                            
CONECT  108   60                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  226    0
END

RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
    4.5159    4.0683   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    3.2029    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    3.5486   -0.8672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5208    4.9290   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    2.5136   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    1.9306    0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    2.3384   -1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    1.3537   -1.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0714    2.0547   -1.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1552    1.1291   -1.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    0.3100   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -1.0640   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.9413    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -3.2682    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -1.4478    1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -2.3230    2.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -3.5437    2.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -1.6748    3.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -2.4747    4.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -2.8255    4.4767 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₂₂

Average Mass

856.7800 Da

Monoisotopic Mass

856.26372 Da

IUPAC Name

(2S,3R,4R,5S,6S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

Traditional Name

(2S,3R,4R,5S,6S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=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(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])=C2O1

InChI Identifier

InChI=1S/C38H48O22/c1-4-12(2)35(52)58-34-32(59-36-29(50)27(48)24(45)20(10-39)56-36)23(44)13(3)53-38(34)54-15-8-18(43)22-19(9-15)55-31(14-5-6-16(41)17(42)7-14)33(26(22)47)60-37-30(51)28(49)25(46)21(11-40)57-37/h5-9,12-13,20-21,23-25,27-30,32,34,36-46,48-51H,4,10-11H2,1-3H3/t12-,13-,20+,21-,23-,24+,25-,27-,28+,29+,30-,32+,34+,36-,37+,38-/m0/s1

InChI Key

LCTVQCQZINEREW-PLHFMMAYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Sinocrassula indica	JEOL database	Morikawa, T.,et al, Chem. Pharm. Bull. 56, 1438 (2008)

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	0.45	ALOGPS
logP	-1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	350.74 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	195.24 m³·mol⁻¹	ChemAxon
Polarizability	81.7 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

Morikawa, T.,et al. (2008). Morikawa, T.,et al, Chem. Pharm. Bull. 56, 1438 (2008). Chem. Pharm. Bull..

Showing NP-Card for sinocrassoside B4 (NP0037564)

MOL for NP0037564 (sinocrassoside B4)

3D MOL for NP0037564 (sinocrassoside B4)

3D SDF for NP0037564 (sinocrassoside B4)

3D-SDF for NP0037564 (sinocrassoside B4)

PDB for NP0037564 (sinocrassoside B4)

3D PDB for NP0037564 (sinocrassoside B4)

SMILES for NP0037564 (sinocrassoside B4)

INCHI for NP0037564 (sinocrassoside B4)

Structure for NP0037564 (sinocrassoside B4)

3D Structure for NP0037564 (sinocrassoside B4)