3D structure for Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside

Mrv2104 06072104272D

47 51  0  0  0  0            999 V2000
   -3.6241   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -1.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1964   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4819   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7675   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7675   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0530   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6254   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0367   -3.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -4.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -4.8406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7474   -4.1487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2665   -3.5076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9235   -4.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010   -5.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4833   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7688   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0543   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3399   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7688   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3399   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  8 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 17  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 32  1  0  0  0  0
 37 28  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  6  0  0  0
 35 39  1  6  0  0  0
 35 40  1  1  0  0  0
 40 41  1  0  0  0  0
 45 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
 45 47  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000893

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6,19,23-28,30-33,38-41H,7-10H2,(H,35,36)/t19-,23-,24+,25-,26+,27-,28+,29-/s2

> <INCHI_KEY>
LPOQROCPKZWCGK-VIAWBOBJNA-N

> <FORMULA>
C29H30O18

> <MOLECULAR_WEIGHT>
666.541

> <EXACT_MASS>
666.143214126

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3547354837911054

> <JCHEM_AVERAGE_POLARIZABILITY>
63.322079875897295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.8080894850000008

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.296828086535277

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3729970372132363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493998792677895

> <JCHEM_POLAR_SURFACE_AREA>
288.6599999999999

> <JCHEM_REFRACTIVITY>
149.20500000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside

Structure for Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside