Mrv0541 05061309202D          

 38 42  0  0  0  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26  8  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  2  0  0  0  0
 33 24  2  0  0  0  0
 34  2  1  0  0  0  0
 34 23  1  0  0  0  0
 35  4  1  0  0  0  0
 35 10  1  0  0  0  0
 36 17  1  0  0  0  0
 36 24  1  0  0  0  0
 37 16  1  0  0  0  0
 37 25  1  0  0  0  0
 38 18  1  0  0  0  0
 38 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036783

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1CC(O)CC2C1=C(CC1C(=O)OC(CC21C)C1=COC=C1)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O12/c1-26-8-17(11-3-4-35-10-11)36-24(33)15(26)7-16(19-13(23(32)34-2)5-12(28)6-14(19)26)37-25-22(31)21(30)20(29)18(9-27)38-25/h3-4,10,12-15,17-18,20-22,25,27-31H,5-9H2,1-2H3

> <INCHI_KEY>
SVXOFPLAAYAGIG-UHFFFAOYSA-N

> <FORMULA>
C26H34O12

> <MOLECULAR_WEIGHT>
538.541

> <EXACT_MASS>
538.205026552

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
53.02120163355952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.4780293376666669

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192449735114145

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200274889762051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7116076695147227

> <JCHEM_POLAR_SURFACE_AREA>
185.34999999999994

> <JCHEM_REFRACTIVITY>
127.18839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4aH,5H,7H,8H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0036783

> <GENERIC_NAME>
Diosbulbinoside F

$$$$