NP-MRD: Showing NP-Card for Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+ (NP0037292)

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Record Information

Version

1.0

Created at

2021-06-20 20:14:58 UTC

Updated at

2021-06-30 00:09:24 UTC

NP-MRD ID

NP0037292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+

Provided By

JEOL Database JEOL Logo

Description

2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[6-O-[3-(3-hydroxy-4-methoxyphenyl)acryloyl]-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+ is found in Elsholtzia bodinieri. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[6-O-[3-(3-hydroxy-4-methoxyphenyl)acryloyl]-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122143D          

 73 77  0  0  0  0            999 V2000
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   -1.3624    3.9875    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    3.1999    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    0.4172    5.6599    3.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    5.5889    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    4.8155    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0
 35 36  2  0
 36 17  1  0
 35 21  1  0
  6  7  1  0
 44 43  2  0
  7  8  2  0
  8  9  1  0
 43  6  1  0
 35 34  1  0
 21 22  1  0
 22 24  1  0
 24 25  2  0
 25 34  1  0
  9 11  1  0
 22 23  2  0
  3 44  1  0
 19 20  1  0
  9 10  2  0
 25 26  1  0
  6  5  2  0
 26 27  2  0
 15 37  1  0
 27 28  1  0
 37 39  1  0
 28 29  2  0
 39 41  1  0
 29 31  1  0
 41 13  1  0
 31 33  2  0
 33 26  1  0
 13 14  1  0
 29 30  1  0
 14 15  1  0
 31 32  1  0
 17 16  1  0
  2  1  1  0
 13 12  1  0
 15 16  1  0
  4 49  1  0
 43 72  1  0
  5 50  1  0
  7 51  1  0
  8 52  1  0
 45 73  1  0
 15 56  1  1
 41 70  1  6
 42 71  1  0
 39 68  1  6
 40 69  1  0
 37 66  1  1
 38 67  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  1
 18 57  1  0
 36 65  1  0
 24 59  1  0
 20 58  1  0
 27 60  1  0
 28 61  1  0
 33 64  1  0
 30 62  1  0
 32 63  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652306202122143D          

 73 77  0  0  0  0            999 V2000
    0.4172    5.6599    3.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    5.5889    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    4.8155    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    3.9875    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    3.1999    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    3.2160   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    2.3790   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    1.6901   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430    0.8544   -2.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108    0.7953   -2.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.1792   -3.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -0.8059   -4.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7538   -2.1994   -3.9738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8514   -2.1736   -2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -3.4035   -1.9358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5283   -3.3189   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -2.4582    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -2.3376    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -1.4942    2.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -1.4270    3.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -0.7674    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.1312    2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    0.2955    3.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.8301    1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.6401    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    1.3522   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    0.7019   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.3898   -2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    2.7373   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713    3.4183   -3.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    3.3995   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    4.7447   -1.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    2.7100   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.2059   -0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.8863    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -1.7268   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -4.5195   -2.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0528   -5.7967   -1.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111   -4.6218   -3.8992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3928   -5.5695   -4.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950   -3.2646   -4.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5309   -3.3782   -5.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    4.0623   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    4.8486   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    5.6379   -0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    4.6863    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    6.0455    3.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    6.3606    3.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    3.9183    2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    2.5604    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    2.3129   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    1.6889   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -0.7563   -5.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -0.5750   -4.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -2.4140   -4.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -3.6820   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -2.8976    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -0.8017    4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.4849    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -0.3504   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    0.8813   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    4.3238   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    5.1078   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    3.2398    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -1.7786   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434   -4.3135   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -5.6736   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -5.0131   -4.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -6.3576   -3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411   -2.9898   -4.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -4.1697   -6.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    4.1023   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    5.6735   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0  0  0  0
 39 40  1  0  0  0  0
 37 38  1  0  0  0  0
 12 11  1  0  0  0  0
 44 45  1  0  0  0  0
  5  4  1  0  0  0  0
 17 18  2  0  0  0  0
  3  2  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
  4  3  2  0  0  0  0
 35 36  2  0  0  0  0
 36 17  1  0  0  0  0
 35 21  1  0  0  0  0
  6  7  1  0  0  0  0
 44 43  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 43  6  1  0  0  0  0
 35 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 34  1  0  0  0  0
  9 11  1  0  0  0  0
 22 23  2  0  0  0  0
  3 44  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
 25 26  1  0  0  0  0
  6  5  2  0  0  0  0
 26 27  2  0  0  0  0
 15 37  1  0  0  0  0
 27 28  1  0  0  0  0
 37 39  1  0  0  0  0
 28 29  2  0  0  0  0
 39 41  1  0  0  0  0
 29 31  1  0  0  0  0
 41 13  1  0  0  0  0
 31 33  2  0  0  0  0
 33 26  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  1  0  0  0  0
  4 49  1  0  0  0  0
 43 72  1  0  0  0  0
  5 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
 45 73  1  0  0  0  0
 15 56  1  1  0  0  0
 41 70  1  6  0  0  0
 42 71  1  0  0  0  0
 39 68  1  6  0  0  0
 40 69  1  0  0  0  0
 37 66  1  1  0  0  0
 38 67  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  1  0  0  0
 18 57  1  0  0  0  0
 36 65  1  0  0  0  0
 24 59  1  0  0  0  0
 20 58  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 33 64  1  0  0  0  0
 30 62  1  0  0  0  0
 32 63  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(OC([H])([H])[H])C(O[H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O14/c1-41-22-6-2-14(8-19(22)34)3-7-26(37)42-13-25-28(38)29(39)30(40)31(45-25)43-16-10-20(35)27-21(36)12-23(44-24(27)11-16)15-4-5-17(32)18(33)9-15/h2-12,25,28-35,38-40H,13H2,1H3/b7-3+/t25-,28-,29+,30-,31-/m1/s1

> <INCHI_KEY>
BYJWPIUWJJTSRN-PDXMVJPDSA-N

> <FORMULA>
C31H28O14

> <MOLECULAR_WEIGHT>
624.551

> <EXACT_MASS>
624.147905582

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
60.37408682200638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.707709849333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.689204347874822

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.295510538314111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491102896195384

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
155.05100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    0.4172    5.6599    3.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    5.5889    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    4.8155    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    3.9875    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    3.1999    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    3.2160   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    2.3790   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    1.6901   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430    0.8544   -2.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108    0.7953   -2.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.1792   -3.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -0.8059   -4.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -2.1994   -3.9738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8514   -2.1736   -2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -3.4035   -1.9358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5283   -3.3189   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -2.4582    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -2.3376    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -1.4942    2.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -1.4270    3.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -0.7674    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.1312    2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    0.2955    3.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.8301    1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.6401    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    1.3522   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    0.7019   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.3898   -2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    2.7373   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713    3.4183   -3.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    3.3995   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    4.7447   -1.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    2.7100   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.2059   -0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.8863    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -1.7268   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -4.5195   -2.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0528   -5.7967   -1.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111   -4.6218   -3.8992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3928   -5.5695   -4.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950   -3.2646   -4.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5309   -3.3782   -5.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    4.0623   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    4.8486   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    5.6379   -0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    4.6863    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    6.0455    3.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    6.3606    3.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1580   -0.5750   -4.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4364   -3.6820   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -2.8976    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -0.8017    4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4129   -0.3504   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       0.417   5.660   3.233  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.498   5.589   1.815  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.433   4.816   1.174  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.362   3.987   1.805  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.236   3.200   1.044  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.186   3.216  -0.355  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.130   2.379  -1.102  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.812   1.690  -2.209  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.843   0.854  -2.859  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.011   0.795  -2.511  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.258   0.179  -3.882  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.095  -0.806  -4.523  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.754  -2.199  -3.974  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.851  -2.174  -2.543  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.459  -3.404  -1.936  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.528  -3.319  -0.504  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.666  -2.458   0.121  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.857  -2.338   1.501  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.044  -1.494   2.257  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.297  -1.427   3.600  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.026  -0.767   1.638  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.146   0.131   2.392  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.288   0.296   3.599  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.903   0.830   1.636  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.987   0.640   0.311  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.978   1.352  -0.521  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.607   0.702  -1.598  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.494   1.390  -2.433  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.731   2.737  -2.209  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.571   3.418  -3.040  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.103   3.400  -1.162  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.311   4.745  -1.025  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.256   2.710  -0.302  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.155  -0.206  -0.407  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.828  -0.886   0.267  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.646  -1.727  -0.494  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.425  -4.519  -2.374  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.053  -5.797  -1.831  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.411  -4.622  -3.899  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.393  -5.569  -4.347  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.695  -3.265  -4.550  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.531  -3.378  -5.964  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.271   4.062  -0.991  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.404   4.849  -0.227  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.529   5.638  -0.853  0.00  0.00           O+0
HETATM   46  H   UNK     0       0.629   4.686   3.687  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.555   6.045   3.556  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.184   6.361   3.576  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.431   3.918   2.886  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.950   2.560   1.562  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.136   2.313  -0.687  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.821   1.689  -2.644  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.887  -0.756  -5.597  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.158  -0.575  -4.388  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.710  -2.414  -4.241  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.436  -3.682  -2.225  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.650  -2.898   1.992  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.654  -0.802   4.004  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.555   1.485   2.200  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.413  -0.350  -1.796  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.983   0.881  -3.259  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.599   4.324  -2.670  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.574   5.108  -0.488  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.794   3.240   0.523  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.464  -1.779  -1.562  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.443  -4.314  -2.020  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.007  -5.674  -0.862  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.447  -5.013  -4.247  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.266  -6.358  -3.780  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.741  -2.990  -4.364  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.049  -4.170  -6.220  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.230   4.102  -2.075  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.318   5.673  -1.802  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   44                                                  
CONECT    4    5    3   49                                                  
CONECT    5    4    6   50                                                  
CONECT    6    7   43    5                                                  
CONECT    7    6    8   51                                                  
CONECT    8    7    9   52                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11   12    9                                                       
CONECT   12   11   13   53   54                                             
CONECT   13   41   14   12   55                                             
CONECT   14   13   15                                                       
CONECT   15   37   14   16   56                                             
CONECT   16   17   15                                                       
CONECT   17   18   36   16                                                  
CONECT   18   17   19   57                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   58                                                       
CONECT   21   19   35   22                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25   59                                                  
CONECT   25   24   34   26                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   60                                                  
CONECT   28   27   29   61                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29   62                                                       
CONECT   31   29   33   32                                                  
CONECT   32   31   63                                                       
CONECT   33   31   26   64                                                  
CONECT   34   35   25                                                       
CONECT   35   36   21   34                                                  
CONECT   36   35   17   65                                                  
CONECT   37   38   15   39   66                                             
CONECT   38   37   67                                                       
CONECT   39   40   37   41   68                                             
CONECT   40   39   69                                                       
CONECT   41   42   39   13   70                                             
CONECT   42   41   71                                                       
CONECT   43   44    6   72                                                  
CONECT   44   45   43    3                                                  
CONECT   45   44   73                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   24                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   45                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
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   -1.3624    3.9875    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    3.1999    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    3.2160   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    2.3790   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    1.6901   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430    0.8544   -2.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108    0.7953   -2.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.1792   -3.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -0.8059   -4.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -2.1994   -3.9738 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2971   -1.4270    3.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2878    0.2955    3.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.8301    1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.6401    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    1.3522   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    0.7019   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.3898   -2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    2.7373   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713    3.4183   -3.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    3.3995   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    4.7447   -1.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    2.7100   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.2059   -0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.8863    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -1.7268   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -4.5195   -2.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0528   -5.7967   -1.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111   -4.6218   -3.8992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3928   -5.5695   -4.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950   -3.2646   -4.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5309   -3.3782   -5.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    4.0623   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    4.8486   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    5.6379   -0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    4.6863    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9496    2.5604    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    2.3129   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    1.6889   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -0.7563   -5.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -0.5750   -4.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -2.4140   -4.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -3.6820   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -2.8976    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -0.8017    4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.4849    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -0.3504   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    0.8813   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    4.3238   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    5.1078   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    3.2398    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -1.7786   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434   -4.3135   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -5.6736   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -5.0131   -4.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -6.3576   -3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411   -2.9898   -4.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -4.1697   -6.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    4.1023   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    5.6735   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0
 39 40  1  0
 37 38  1  0
 12 11  1  0
 44 45  1  0
  5  4  1  0
 17 18  2  0
  3  2  1  0
 18 19  1  0
 19 21  2  0
  4  3  2  0
 35 36  2  0
 36 17  1  0
 35 21  1  0
  6  7  1  0
 44 43  2  0
  7  8  2  0
  8  9  1  0
 43  6  1  0
 35 34  1  0
 21 22  1  0
 22 24  1  0
 24 25  2  0
 25 34  1  0
  9 11  1  0
 22 23  2  0
  3 44  1  0
 19 20  1  0
  9 10  2  0
 25 26  1  0
  6  5  2  0
 26 27  2  0
 15 37  1  0
 27 28  1  0
 37 39  1  0
 28 29  2  0
 39 41  1  0
 29 31  1  0
 41 13  1  0
 31 33  2  0
 33 26  1  0
 13 14  1  0
 29 30  1  0
 14 15  1  0
 31 32  1  0
 17 16  1  0
  2  1  1  0
 13 12  1  0
 15 16  1  0
  4 49  1  0
 43 72  1  0
  5 50  1  0
  7 51  1  0
  8 52  1  0
 45 73  1  0
 15 56  1  1
 41 70  1  6
 42 71  1  0
 39 68  1  6
 40 69  1  0
 37 66  1  1
 38 67  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  1
 18 57  1  0
 36 65  1  0
 24 59  1  0
 20 58  1  0
 27 60  1  0
 28 61  1  0
 33 64  1  0
 30 62  1  0
 32 63  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END

View in JSmol

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[6-O-[3-(3-hydroxy-4-methoxyphenyl)acryloyl]-b-D-glucopyranosyloxy]-4H-1-benzopyran-4-one	Generator
2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[6-O-[3-(3-hydroxy-4-methoxyphenyl)acryloyl]-β-D-glucopyranosyloxy]-4H-1-benzopyran-4-one	Generator

Chemical Formula

C₃₁H₂₈O₁₄

Average Mass

624.5510 Da

Monoisotopic Mass

624.14791 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(OC([H])([H])[H])C(O[H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C31H28O14/c1-41-22-6-2-14(8-19(22)34)3-7-26(37)42-13-25-28(38)29(39)30(40)31(45-25)43-16-10-20(35)27-21(36)12-23(44-24(27)11-16)15-4-5-17(32)18(33)9-15/h2-12,25,28-35,38-40H,13H2,1H3/b7-3+/t25-,28-,29+,30-,31-/m1/s1

InChI Key

BYJWPIUWJJTSRN-PDXMVJPDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Elsholtzia bodinieri	JEOL database	Li, R.-T., et al, Chem. Pharm. Bull. 56, 592 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Catechol
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
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	2.86	ALOGPS
logP	2.71	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	155.05 m³·mol⁻¹	ChemAxon
Polarizability	60.37 Å³	ChemAxon
Number of Rings	5	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

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

101843644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Li, R.-T., et al. (2008). Li, R.-T., et al, Chem. Pharm. Bull. 56, 592 (2008). Chem. Pharm. Bull..

Showing NP-Card for Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+ (NP0037292)

MOL for NP0037292 (Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+)

3D MOL for NP0037292 (Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+)

3D SDF for NP0037292 (Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+)

3D-SDF for NP0037292 (Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+)

PDB for NP0037292 (Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+)

3D PDB for NP0037292 (Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+)

SMILES for NP0037292 (Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+)

INCHI for NP0037292 (Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+)

Structure for NP0037292 (Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+)

3D Structure for NP0037292 (Luteolin 7-O-[6''-(3'''-hydroxy-4'''-methoxy cinnamoyl)]-beta-D-glucopyra+)