NP-MRD: Showing NP-Card for glymontanine B (NP0027843)

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Record Information

Version

2.0

Created at

2021-06-19 19:53:26 UTC

Updated at

2021-06-29 23:54:13 UTC

NP-MRD ID

NP0027843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

glymontanine B

Provided By

JEOL Database JEOL Logo

Description

glymontanine B is found in Glycosmis montana. glymontanine B was first documented in 2005 (Wang, J., et al.). Based on a literature review very few articles have been published on Glymontanine B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121533D          

 50 52  0  0  0  0            999 V2000
    6.5222    0.5976   -5.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    0.9566   -6.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.8607   -5.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.2286   -5.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.6360   -6.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.2029   -4.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.8000   -3.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    0.7992   -2.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7788   -0.4294   -1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -0.5075   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -1.7855   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -1.9701    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -3.2276    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -0.8933    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -1.1298    2.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2149   -1.1281    3.8659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    0.0121    4.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    1.1391    4.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -0.3506    6.0624 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.3252    6.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    0.3908    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329    1.5022    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    0.5974   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7361    2.0357   -1.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7010    3.2654   -2.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    0.4322   -2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    0.4578   -3.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587    0.0828   -3.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    1.2599   -4.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881   -0.4575   -5.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    0.7313   -6.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.5752   -7.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    1.5020   -5.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    0.7862   -3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -2.6232   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -3.8615    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -0.3733    2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -2.0956    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -1.9979    4.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.7919    6.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4330   -0.2150   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
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  7 27  2  0  0  0  0
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  2  1  1  0  0  0  0
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 10 23  1  0  0  0  0
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  8  7  1  0  0  0  0
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  8 35  1  6  0  0  0
 26 48  1  0  0  0  0
 13 37  1  0  0  0  0
 22 44  1  0  0  0  0
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  6 34  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  5 33  1  0  0  0  0
 29 50  1  0  0  0  0
 15 38  1  0  0  0  0
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 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    6.5222    0.5976   -5.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    0.9566   -6.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.8607   -5.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.2286   -5.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.6360   -6.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.2029   -4.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.8000   -3.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    0.7992   -2.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7788   -0.4294   -1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8623   -1.1298    2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9750    0.0121    4.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    1.1391    4.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -0.3506    6.0624 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.3252    6.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    0.3908    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329    1.5022    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7010    3.2654   -2.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    0.4322   -2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5587    0.0828   -3.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6640    1.5752   -7.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 21  1  0
  7 27  2  0
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M  END


  Mrv1652306192121533D          

 50 52  0  0  0  0            999 V2000
    6.5222    0.5976   -5.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    0.9566   -6.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5254    3.3257   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
 23 24  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
 24 25  1  0  0  0  0
  3  2  1  0  0  0  0
 25  8  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
 10 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
  8  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  2  0  0  0  0
 12 11  1  0  0  0  0
 19 20  1  0  0  0  0
 11 36  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  1  0  0  0
  8 35  1  6  0  0  0
 26 48  1  0  0  0  0
 13 37  1  0  0  0  0
 22 44  1  0  0  0  0
 27 49  1  0  0  0  0
  6 34  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  5 33  1  0  0  0  0
 29 50  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1OC([H])([H])[H])[C@@]1([H])OC2=C([H])C(O[H])=C(C(O[H])=C2C([H])([H])[C@]1([H])O[H])C([H])([H])N([H])C(=O)SC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO8S/c1-27-18-12(22)3-8(4-13(18)23)17-14(24)5-9-15(28-17)6-11(21)10(16(9)25)7-20-19(26)29-2/h3-4,6,14,17,21-25H,5,7H2,1-2H3,(H,20,26)/t14-,17+/m0/s1

> <INCHI_KEY>
OYFKQZWRKVHVLA-WMLDXEAASA-N

> <FORMULA>
C19H21NO8S

> <MOLECULAR_WEIGHT>
423.44

> <EXACT_MASS>
423.098787814

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.044041350219686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}(methylsulfanyl)formamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.955971431666667

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.66713998726806

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.011167082707107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.297268382823135

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
106.29939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}methylsulfanylformamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    6.5222    0.5976   -5.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    0.9566   -6.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.8607   -5.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.2286   -5.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.6360   -6.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.2029   -4.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.8000   -3.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    0.7992   -2.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7788   -0.4294   -1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -0.5075   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -1.7855   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -1.9701    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -3.2276    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -0.8933    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -1.1298    2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.1281    3.8659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    0.0121    4.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    1.1391    4.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -0.3506    6.0624 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.3252    6.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    0.3908    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329    1.5022    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    0.5974   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    1.9769   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    2.0357   -1.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7010    3.2654   -2.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    0.4322   -2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    0.4578   -3.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587    0.0828   -3.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    1.2599   -4.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881   -0.4575   -5.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    0.7313   -6.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.5752   -7.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    1.5020   -5.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    0.7862   -3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -2.6232   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -3.8615    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -0.3733    2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -2.0956    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -1.9979    4.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.7919    6.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.2847    7.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    1.9364    6.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    1.4082    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    2.2855   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    2.7053    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    2.0430   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    3.3257   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.1192   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -0.2150   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 14 21  1  0
  7 27  2  0
 21 23  2  0
 27 28  1  0
 10 11  2  0
 28  3  2  0
 10  9  1  0
  3  4  1  0
 23 24  1  0
  4  6  2  0
  6  7  1  0
 24 25  1  0
  3  2  1  0
 25  8  1  0
  2  1  1  0
  8  9  1  0
  4  5  1  0
 10 23  1  0
 28 29  1  0
 25 26  1  0
 14 15  1  0
 12 14  2  0
 15 16  1  0
  8  7  1  0
 16 17  1  0
 17 19  1  0
 12 13  1  0
 17 18  2  0
 12 11  1  0
 19 20  1  0
 11 36  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  1
  8 35  1  6
 26 48  1  0
 13 37  1  0
 22 44  1  0
 27 49  1  0
  6 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
 29 50  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  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       6.522   0.598  -5.712  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.193   0.957  -6.062  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.225   0.861  -5.095  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.950   1.229  -5.549  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.775   1.636  -6.846  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.829   1.203  -4.725  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.958   0.800  -3.392  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.741   0.799  -2.475  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.779  -0.429  -1.730  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.100  -0.507  -0.686  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.303  -1.786  -0.167  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.187  -1.970   0.894  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.391  -3.228   1.395  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.880  -0.893   1.461  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.862  -1.130   2.577  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.215  -1.128   3.866  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.975   0.012   4.562  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.263   1.139   4.184  0.00  0.00           O+0
HETATM   19  S   UNK     0      -1.169  -0.351   6.062  0.00  0.00           S+0
HETATM   20  C   UNK     0      -0.990   1.325   6.709  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.623   0.391   0.951  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.233   1.502   1.472  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.740   0.597  -0.122  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.506   1.977  -0.669  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.736   2.036  -1.555  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.701   3.265  -2.287  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.231   0.432  -2.920  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.352   0.458  -3.763  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.559   0.083  -3.240  0.00  0.00           O+0
HETATM   30  H   UNK     0       6.922   1.260  -4.937  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.588  -0.458  -5.428  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.144   0.731  -6.603  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.664   1.575  -7.248  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.866   1.502  -5.132  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.161   0.786  -3.103  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.226  -2.623  -0.612  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.873  -3.861   0.870  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.656  -0.373   2.564  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.366  -2.096   2.459  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.869  -1.998   4.247  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.969   1.792   6.846  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.487   1.285   7.679  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.386   1.936   6.033  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.314   1.408   2.447  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.391   2.285  -1.242  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.388   2.705   0.143  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.629   2.043  -0.916  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.525   3.326  -2.803  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.335   0.119  -1.883  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.433  -0.215  -2.325  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3   28    4    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   33                                                       
CONECT    6    4    7   34                                                  
CONECT    7   27    6    8                                                  
CONECT    8   25    9    7   35                                             
CONECT    9   10    8                                                       
CONECT   10   11    9   23                                                  
CONECT   11   10   12   36                                                  
CONECT   12   14   13   11                                                  
CONECT   13   12   37                                                       
CONECT   14   21   15   12                                                  
CONECT   15   14   16   38   39                                             
CONECT   16   15   17   40                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   41   42   43                                             
CONECT   21   22   14   23                                                  
CONECT   22   21   44                                                       
CONECT   23   21   24   10                                                  
CONECT   24   23   25   45   46                                             
CONECT   25   24    8   26   47                                             
CONECT   26   25   48                                                       
CONECT   27    7   28   49                                                  
CONECT   28   27    3   29                                                  
CONECT   29   28   50                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   29                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
    6.5222    0.5976   -5.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    0.9566   -6.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.8607   -5.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.2286   -5.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.6360   -6.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.2029   -4.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.8000   -3.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    0.7992   -2.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7788   -0.4294   -1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -0.5075   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -1.7855   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -1.9701    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -3.2276    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -0.8933    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -1.1298    2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.1281    3.8659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    0.0121    4.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    1.1391    4.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -0.3506    6.0624 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.3252    6.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    0.3908    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329    1.5022    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    0.5974   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    1.9769   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    2.0357   -1.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7010    3.2654   -2.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    0.4322   -2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    0.4578   -3.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587    0.0828   -3.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    1.2599   -4.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881   -0.4575   -5.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    0.7313   -6.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.5752   -7.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    1.5020   -5.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    0.7862   -3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -2.6232   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -3.8615    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -0.3733    2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -2.0956    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -1.9979    4.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.7919    6.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.2847    7.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    1.9364    6.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    1.4082    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    2.2855   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    2.7053    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    2.0430   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    3.3257   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.1192   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -0.2150   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 14 21  1  0
  7 27  2  0
 21 23  2  0
 27 28  1  0
 10 11  2  0
 28  3  2  0
 10  9  1  0
  3  4  1  0
 23 24  1  0
  4  6  2  0
  6  7  1  0
 24 25  1  0
  3  2  1  0
 25  8  1  0
  2  1  1  0
  8  9  1  0
  4  5  1  0
 10 23  1  0
 28 29  1  0
 25 26  1  0
 14 15  1  0
 12 14  2  0
 15 16  1  0
  8  7  1  0
 16 17  1  0
 17 19  1  0
 12 13  1  0
 17 18  2  0
 12 11  1  0
 19 20  1  0
 11 36  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  1
  8 35  1  6
 26 48  1  0
 13 37  1  0
 22 44  1  0
 27 49  1  0
  6 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
 29 50  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁NO₈S

Average Mass

423.4400 Da

Monoisotopic Mass

423.09879 Da

IUPAC Name

N-{[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}(methylsulfanyl)formamide

Traditional Name

N-{[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}methylsulfanylformamide

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[H])=C1OC([H])([H])[H])[C@@]1([H])OC2=C([H])C(O[H])=C(C(O[H])=C2C([H])([H])[C@]1([H])O[H])C([H])([H])N([H])C(=O)SC([H])([H])[H]

InChI Identifier

InChI=1S/C19H21NO8S/c1-27-18-12(22)3-8(4-13(18)23)17-14(24)5-9-15(28-17)6-11(21)10(16(9)25)7-20-19(26)29-2/h3-4,6,14,17,21-25H,5,7H2,1-2H3,(H,20,26)/t14-,17+/m0/s1

InChI Key

OYFKQZWRKVHVLA-WMLDXEAASA-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
Glycosmis montana	JEOL database	Wang, J., et al, Tetrahedron Letts. 46, 169 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Epigallocatechins

Alternative Parents

Substituents

Epigallocatechin
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Resorcinol
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Sulfenyl compound
Polyol
Carboximidic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.98	ALOGPS
logP	1.96	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	148.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.3 m³·mol⁻¹	ChemAxon
Polarizability	43.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12176087

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, J., et al. (2005). Wang, J., et al, Tetrahedron Letts. 46, 169 (2005). Tetrahedron Lett.

Showing NP-Card for glymontanine B (NP0027843)

MOL for NP0027843 (glymontanine B)

3D MOL for NP0027843 (glymontanine B)

3D SDF for NP0027843 (glymontanine B)

3D-SDF for NP0027843 (glymontanine B)

PDB for NP0027843 (glymontanine B)

3D PDB for NP0027843 (glymontanine B)

SMILES for NP0027843 (glymontanine B)

INCHI for NP0027843 (glymontanine B)

Structure for NP0027843 (glymontanine B)

3D Structure for NP0027843 (glymontanine B)