3D structure for Lavendustin A (DB16768)

3894
  -OEChem-03162219533D

47 49  0     1  0  0  0  0  0999 V2000
    2.0482    2.0201   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128   -1.4823    1.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    3.9437    1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593   -1.5892    0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860    2.7617   -2.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380    3.6237   -0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -0.7310    0.0449 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2953   -0.7326   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -1.9668    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    0.4550    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.2350   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -2.6559    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    1.1100   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.9718    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.1181   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.1476   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889   -2.3796    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    2.2820   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -3.5739   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    2.1436    2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623    2.7989    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403   -0.7017    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    1.5639   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -3.0288    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -4.2231   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    0.6540    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184   -3.9506   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    2.9517   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -0.1509   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -1.7460   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -1.8016    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -2.6511    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    0.6828   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    0.4806    2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -2.2059   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -3.7975   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    2.5362    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    2.6173   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -2.8261    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -4.9410   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    1.0140    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -4.4562   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    2.9089   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -1.4196    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    4.1459    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729   -1.1084    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534    3.2161   -3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 43  1  0  0  0  0
  2 17  1  0  0  0  0
  2 44  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4 22  1  0  0  0  0
  4 46  1  0  0  0  0
  5 28  1  0  0  0  0
  5 47  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  2  0  0  0  0
 14 34  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  2  0  0  0  0
 16 35  1  0  0  0  0
 17 24  2  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 25  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16768

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ULTTYPMRMMDONC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)N(CC1=CC=CC=C1O)CC1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)

> <INCHI_KEY>
ULTTYPMRMMDONC-UHFFFAOYSA-N

> <FORMULA>
C21H19NO6

> <MOLECULAR_WEIGHT>
381.384

> <EXACT_MASS>
381.121237336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0113136395627473

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40076952146135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.452511710984076

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.026590243654228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4733345208885735

> <JCHEM_PKA_STRONGEST_BASIC>
1.7482730769030528

> <JCHEM_POLAR_SURFACE_AREA>
121.46000000000002

> <JCHEM_REFRACTIVITY>
104.89159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isorhamnetin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Lavendustin A (DB16768)

Structure for Lavendustin A (DB16768)