NP-MRD: Showing NP-Card for KHAINAOSIDE B (NP0001536)

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Record Information

Version

2.0

Created at

2020-08-26 23:55:23 UTC

Updated at

2021-08-10 02:55:04 UTC

NP-MRD ID

NP0001536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

KHAINAOSIDE B

Description

(1S,4aS,6S,7S,7aS)-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. KHAINAOSIDE B is found in Vitex glabrata. Based on a literature review very few articles have been published on (1S,4aS,6S,7S,7aS)-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652308272001552D          

 71 74  0  0  1  0            999 V2000
    2.5645    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 36  1  0  0  0  0
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 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
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 53 59  2  0  0  0  0
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 50 64  1  0  0  0  0
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 41 66  1  0  0  0  0
 34 66  1  0  0  0  0
 66 67  1  1  0  0  0
 66 68  1  1  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
M  END

NP0001536
     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
    9.3470    1.6501    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519    0.3234    0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6505   -0.5349    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3337   -0.0496    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -0.8504   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -0.3533   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553    0.8625    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    1.2487    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    2.4036    0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    0.3382   -0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.7119   -0.4160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3368    0.5842   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.6009   -1.5992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5823    2.0136   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    2.6711   -3.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    3.8719   -3.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8263   -1.5032    0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3863   -3.2335   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 56  1  0
 26 57  1  0
 27 58  1  6
 28 59  1  0
 29 60  1  6
 30 61  1  0
 31 62  1  1
 32 63  1  0
 33 64  1  6
 34 65  1  1
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 39 71  1  0
M  END


  Mrv1652308272001552D          

 71 74  0  0  1  0            999 V2000
    2.5645    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -0.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    1.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2949    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9204   -0.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051   -2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635   -0.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0348    0.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -1.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 53 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 50 64  1  0  0  0  0
 64 65  1  0  0  0  0
 41 66  1  0  0  0  0
 34 66  1  0  0  0  0
 66 67  1  1  0  0  0
 66 68  1  1  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])O[C@@]([H])(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@@]2([H])[C@]1([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])[C@@]2([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O13/c1-11-16(37-19(29)6-4-12-3-5-15(28)17(7-12)35-2)8-13-14(24(33)34)10-36-25(20(11)13)39-26-23(32)22(31)21(30)18(9-27)38-26/h3-7,10-11,13,16,18,20-23,25-28,30-32H,8-9H2,1-2H3,(H,33,34)/b6-4+/t11-,13-,16+,18-,20-,21-,22+,23-,25+,26+/m1/s1

> <INCHI_KEY>
DVNQRYDJAAFJBQ-GBLWNDTNSA-N

> <FORMULA>
C26H32O13

> <MOLECULAR_WEIGHT>
552.529

> <EXACT_MASS>
552.18429109

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.52200558492073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6S,7S,7aS)-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.3562812770000009

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.865779663111566

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.226447673057308

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601512576

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
130.7171

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6S,7S,7aS)-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001536
     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
    9.3470    1.6501    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519    0.3234    0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6505   -0.5349    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3337   -0.0496    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -0.8504   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -0.3533   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553    0.8625    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    1.2487    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    2.4036    0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    0.3382   -0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.7119   -0.4160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3368    0.5842   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.6009   -1.5992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5823    2.0136   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    2.6711   -3.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    3.8719   -3.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    1.9395   -4.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    2.7183   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    2.1149    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    0.7136    0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6737    0.3653    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -0.2856    1.0092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8263   -1.5032    0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1343   -1.8575    0.6823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3266   -3.2430    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -4.1806    0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1416   -0.9494    0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3052   -0.8438    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506    0.4370   -0.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6617    0.4648   -1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830    0.6195    1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3814    0.2697    2.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.0137   -0.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0680   -0.1312    0.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0903    0.3908    1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -2.1510   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -2.6692   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774   -1.8295   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869   -2.2911    0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092    2.1763    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3072    2.1417    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115    1.7067    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589    0.9731    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -1.0206   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    1.5835    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.7609   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.3743   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    1.4614   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -0.0184   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    2.3319   -4.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    3.7801   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    0.3872    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.3706    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3607   -1.9949    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -3.5317    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254   -3.1216   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723   -4.3072    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4239   -1.2598   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0268   -0.4222    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3112    1.2272   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0149    0.9889   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211    1.6765    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036    1.0516    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -1.0546   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -1.1655    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    1.4490    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    0.3995    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.2812    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -2.8293   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   -3.6868   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863   -3.2335   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 34 11  1  0
 33 13  1  0
 31 22  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
 11 46  1  1
 12 47  1  0
 12 48  1  0
 13 49  1  6
 17 50  1  0
 18 51  1  0
 20 52  1  1
 22 53  1  1
 24 54  1  1
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  6
 28 59  1  0
 29 60  1  6
 30 61  1  0
 31 62  1  1
 32 63  1  0
 33 64  1  6
 34 65  1  1
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 39 71  1  0
M  END

HEADER    PROTEIN                                 27-AUG-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-20         0                                  
HETATM    1  H   UNK     0       4.787   6.160   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       8.788   2.310   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       4.787  -1.540   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       6.121  -3.850   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      11.455  -3.850   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      12.147  -0.934   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      10.764  -0.934   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0      12.789  -3.080   0.000  0.00  0.00           O+0
HETATM   21  H   UNK     0      14.329  -3.080   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      10.122  -6.160   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      12.789  -6.160   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       7.454  -6.160   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0       8.788  -6.930   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       8.788  -8.470   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       8.788  -3.850   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0       6.121  -5.390   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       4.787  -6.160   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       6.121   0.770   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       4.626   3.072   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       2.676   3.413   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.893   2.589   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0       1.718  -0.602   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.877  -1.897   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      -2.203   0.770   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0      -2.203  -1.897   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      -1.433  -3.231   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0      -3.743  -1.897   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.513  -3.231   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      -3.743  -4.565   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0      -6.053  -3.231   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.823  -4.565   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.363  -4.565   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      -8.363  -3.025   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -9.903  -4.565   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.363  -6.105   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0      -6.823  -1.897   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.363  -1.897   0.000  0.00  0.00           O+0
HETATM   61  H   UNK     0      -9.452  -0.808   0.000  0.00  0.00           H+0
HETATM   62  C   UNK     0      -6.053  -0.564   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0      -6.823   0.770   0.000  0.00  0.00           H+0
HETATM   64  C   UNK     0      -4.513  -0.564   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0      -3.743   0.770   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0       3.798   0.989   0.000  0.00  0.00           H+0
HETATM   68  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   69  H   UNK     0       1.458  -2.606   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.142  -3.452   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.384  -2.034   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   36                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   34                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   30                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27   28   30                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   26   12   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34    9   35   36   66                                             
CONECT   35   34                                                            
CONECT   36   34    5   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42   43   66                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   64                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   53   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   50   65                                                  
CONECT   65   64                                                            
CONECT   66   41   34   67   68                                             
CONECT   67   66                                                            
CONECT   68   66   69   70   71                                             
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   68                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

COMPND    NP0001536
HETATM    1  C1  UNL     1       9.347   1.650   1.149  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.652   0.323   0.782  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.651  -0.535   0.365  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.334  -0.050   0.319  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.300  -0.850  -0.085  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.951  -0.353  -0.133  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.555   0.863   0.186  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.143   1.249   0.094  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.758   2.404   0.395  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.194   0.338  -0.331  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.855   0.712  -0.416  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.337   0.584  -1.834  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.179   0.601  -1.599  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.582   2.014  -1.719  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.426   2.671  -3.022  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.749   3.872  -3.199  1.00  0.00           O  
HETATM   17  O5  UNL     1      -0.911   1.939  -4.071  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.074   2.718  -0.723  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.228   2.115   0.512  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.426   0.714   0.562  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.674   0.365   0.044  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.469  -0.286   1.009  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.826  -1.503   0.466  1.00  0.00           O  
HETATM   24  C16 UNL     1      -6.134  -1.857   0.682  1.00  0.00           C  
HETATM   25  C17 UNL     1      -6.327  -3.243   0.051  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.491  -4.181   0.615  1.00  0.00           O  
HETATM   27  C18 UNL     1      -7.142  -0.949   0.054  1.00  0.00           C  
HETATM   28  O10 UNL     1      -8.305  -0.844   0.815  1.00  0.00           O  
HETATM   29  C19 UNL     1      -6.551   0.437  -0.045  1.00  0.00           C  
HETATM   30  O11 UNL     1      -5.662   0.465  -1.126  1.00  0.00           O  
HETATM   31  C20 UNL     1      -5.683   0.620   1.207  1.00  0.00           C  
HETATM   32  O12 UNL     1      -6.381   0.270   2.351  1.00  0.00           O  
HETATM   33  C21 UNL     1      -1.390  -0.014  -0.263  1.00  0.00           C  
HETATM   34  C22 UNL     1      -0.068  -0.131   0.433  1.00  0.00           C  
HETATM   35  C23 UNL     1      -0.090   0.391   1.848  1.00  0.00           C  
HETATM   36  C24 UNL     1       6.557  -2.151  -0.452  1.00  0.00           C  
HETATM   37  C25 UNL     1       7.855  -2.669  -0.420  1.00  0.00           C  
HETATM   38  C26 UNL     1       8.877  -1.829  -0.005  1.00  0.00           C  
HETATM   39  O13 UNL     1      10.187  -2.291   0.047  1.00  0.00           O  
HETATM   40  H1  UNL     1       8.809   2.176   0.338  1.00  0.00           H  
HETATM   41  H2  UNL     1      10.307   2.142   1.412  1.00  0.00           H  
HETATM   42  H3  UNL     1       8.711   1.707   2.061  1.00  0.00           H  
HETATM   43  H4  UNL     1       7.159   0.973   0.611  1.00  0.00           H  
HETATM   44  H5  UNL     1       4.136  -1.021  -0.463  1.00  0.00           H  
HETATM   45  H6  UNL     1       5.273   1.584   0.518  1.00  0.00           H  
HETATM   46  H7  UNL     1       0.743   1.761  -0.107  1.00  0.00           H  
HETATM   47  H8  UNL     1       0.590  -0.374  -2.294  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.667   1.461  -2.416  1.00  0.00           H  
HETATM   49  H10 UNL     1      -1.654  -0.018  -2.403  1.00  0.00           H  
HETATM   50  H11 UNL     1      -0.140   2.332  -4.594  1.00  0.00           H  
HETATM   51  H12 UNL     1      -2.363   3.780  -0.866  1.00  0.00           H  
HETATM   52  H13 UNL     1      -2.385   0.387   1.600  1.00  0.00           H  
HETATM   53  H14 UNL     1      -3.919  -0.371   1.959  1.00  0.00           H  
HETATM   54  H15 UNL     1      -6.361  -1.995   1.773  1.00  0.00           H  
HETATM   55  H16 UNL     1      -7.393  -3.532   0.036  1.00  0.00           H  
HETATM   56  H17 UNL     1      -6.025  -3.122  -1.014  1.00  0.00           H  
HETATM   57  H18 UNL     1      -4.672  -4.307   0.072  1.00  0.00           H  
HETATM   58  H19 UNL     1      -7.424  -1.260  -0.983  1.00  0.00           H  
HETATM   59  H20 UNL     1      -9.027  -0.422   0.321  1.00  0.00           H  
HETATM   60  H21 UNL     1      -7.311   1.227  -0.110  1.00  0.00           H  
HETATM   61  H22 UNL     1      -6.015   0.989  -1.889  1.00  0.00           H  
HETATM   62  H23 UNL     1      -5.421   1.676   1.258  1.00  0.00           H  
HETATM   63  H24 UNL     1      -6.704   1.052   2.865  1.00  0.00           H  
HETATM   64  H25 UNL     1      -1.780  -1.055  -0.406  1.00  0.00           H  
HETATM   65  H26 UNL     1       0.306  -1.166   0.459  1.00  0.00           H  
HETATM   66  H27 UNL     1      -0.436   1.449   1.897  1.00  0.00           H  
HETATM   67  H28 UNL     1       0.968   0.400   2.199  1.00  0.00           H  
HETATM   68  H29 UNL     1      -0.648  -0.281   2.506  1.00  0.00           H  
HETATM   69  H30 UNL     1       5.759  -2.829  -0.783  1.00  0.00           H  
HETATM   70  H31 UNL     1       8.079  -3.687  -0.703  1.00  0.00           H  
HETATM   71  H32 UNL     1      10.386  -3.233  -0.217  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6   36   36
CONECT    6    7    7   44
CONECT    7    8   45
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   34   46
CONECT   12   13   47   48
CONECT   13   14   33   49
CONECT   14   15   18   18
CONECT   15   16   16   17
CONECT   17   50
CONECT   18   19   51
CONECT   19   20
CONECT   20   21   33   52
CONECT   21   22
CONECT   22   23   31   53
CONECT   23   24
CONECT   24   25   27   54
CONECT   25   26   55   56
CONECT   26   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30   31   60
CONECT   30   61
CONECT   31   32   62
CONECT   32   63
CONECT   33   34   64
CONECT   34   35   65
CONECT   35   66   67   68
CONECT   36   37   69
CONECT   37   38   38   70
CONECT   38   39
CONECT   39   71
END

NP0001536
     RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
    9.3470    1.6501    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519    0.3234    0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6505   -0.5349    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3337   -0.0496    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -0.8504   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -0.3533   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553    0.8625    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    1.2487    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    2.4036    0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    0.3382   -0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.7119   -0.4160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3368    0.5842   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.6009   -1.5992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5823    2.0136   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    2.6711   -3.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    3.8719   -3.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    1.9395   -4.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    2.7183   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    2.1149    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    0.7136    0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6737    0.3653    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -0.2856    1.0092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8263   -1.5032    0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1343   -1.8575    0.6823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3266   -3.2430    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -4.1806    0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1416   -0.9494    0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3052   -0.8438    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506    0.4370   -0.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6617    0.4648   -1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830    0.6195    1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3814    0.2697    2.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.0137   -0.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0680   -0.1312    0.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0903    0.3908    1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -2.1510   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -2.6692   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774   -1.8295   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869   -2.2911    0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092    2.1763    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3072    2.1417    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115    1.7067    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589    0.9731    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -1.0206   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    1.5835    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.7609   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.3743   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    1.4614   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -0.0184   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    2.3319   -4.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    3.7801   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    0.3872    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.3706    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3607   -1.9949    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -3.5317    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254   -3.1216   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723   -4.3072    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4239   -1.2598   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0268   -0.4222    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3112    1.2272   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0149    0.9889   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211    1.6765    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036    1.0516    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -1.0546   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -1.1655    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    1.4490    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    0.3995    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.2812    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -2.8293   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   -3.6868   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863   -3.2335   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 34 11  1  0
 33 13  1  0
 31 22  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
 11 46  1  1
 12 47  1  0
 12 48  1  0
 13 49  1  6
 17 50  1  0
 18 51  1  0
 20 52  1  1
 22 53  1  1
 24 54  1  1
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  6
 28 59  1  0
 29 60  1  6
 30 61  1  0
 31 62  1  1
 32 63  1  0
 33 64  1  6
 34 65  1  1
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 39 71  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,4AS,6S,7S,7as)-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator

Chemical Formula

C₂₆H₃₂O₁₃

Average Mass

552.5290 Da

Monoisotopic Mass

552.18429 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])O[C@@]([H])(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@@]2([H])[C@]1([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])[C@@]2([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H32O13/c1-11-16(37-19(29)6-4-12-3-5-15(28)17(7-12)35-2)8-13-14(24(33)34)10-36-25(20(11)13)39-26-23(32)22(31)21(30)18(9-27)38-26/h3-7,10-11,13,16,18,20-23,25-28,30-32H,8-9H2,1-2H3,(H,33,34)/b6-4+/t11-,13-,16+,18-,20-,21-,22+,23-,25+,26+/m1/s1

InChI Key

DVNQRYDJAAFJBQ-GBLWNDTNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz MHz, Methanol, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz, Methanol, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-08-26	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Vitex glabrata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Methoxyphenol
Monoterpenoid
Aromatic monoterpenoid
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Ether
Alcohol
Carbonyl group
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	0.41	ALOGPS
logP	0.36	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.72 m³·mol⁻¹	ChemAxon
Polarizability	54.52 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24683878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44606238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for KHAINAOSIDE B (NP0001536)

MOL for NP0001536 (KHAINAOSIDE B)

3D MOL for NP0001536 (KHAINAOSIDE B)

3D SDF for NP0001536 (KHAINAOSIDE B)

3D-SDF for NP0001536 (KHAINAOSIDE B)

PDB for NP0001536 (KHAINAOSIDE B)

3D PDB for NP0001536 (KHAINAOSIDE B)

SMILES for NP0001536 (KHAINAOSIDE B)

INCHI for NP0001536 (KHAINAOSIDE B)

Structure for NP0001536 (KHAINAOSIDE B)

3D Structure for NP0001536 (KHAINAOSIDE B)