3D structure for 7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-4,10-Dihydro-1h,3h-Pyrano[4,3-B]Chromene-9-Carboxylic Acid (DB02593)

5287417
  -OEChem-10051719583D

37 39  0     1  0  0  0  0  0999 V2000
   -3.8991   -0.1273    0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934    2.0145   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -1.7206   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -2.0393    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -0.2100   -0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    2.5149   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -2.5655   -1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -2.5745    1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    1.0225   -0.1992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8125    1.9584    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -0.1295    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106    1.2103    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -0.9421    0.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1826   -0.8237    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    0.0336    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    1.4131   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196    1.7074    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -0.5231    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    2.2450   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    0.3112   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    1.6925   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -2.5090   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -1.9587    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    0.7016   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    2.4208    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    2.7641   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -1.6203    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    2.6003   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476    1.0216   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107    1.9950    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    3.3206   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -3.1647   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174   -1.8825   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -3.1351    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    0.5215   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    3.4357   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -3.5293   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  1  0  0  0  0
  7 37  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02593

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)CC2=C(C(=O)C3=C(O2)C=C(O)C(O)=C3C(O)=O)[C@]([H])(OC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1

> <INCHI_KEY>
RSFJMLCZHPZXCW-AANKLQPISA-N

> <FORMULA>
C15H14O8

> <MOLECULAR_WEIGHT>
322.2669

> <EXACT_MASS>
322.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.694851821822639

> <JCHEM_AVERAGE_POLARIZABILITY>
30.564699393374685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-1H,3H,4H,10H-pyrano[4,3-b]chromene-9-carboxylic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.5570157979999997

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.6426663026477435

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.253626395359171

> <JCHEM_PKA_STRONGEST_BASIC>
-4.026034256036523

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
77.55590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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 7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-4,10-Dihydro-1h,3h-Pyrano[4,3-B]Chromene-9-Carboxylic Acid (DB02593)

Structure for 7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-4,10-Dihydro-1h,3h-Pyrano[4,3-B]Chromene-9-Carboxylic Acid (DB02593)