Mrv2104 05272300252D
35 38 0 0 0 0 999 V2000
2.8578 2.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -0.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -1.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.7937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0001 -0.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 -0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 -0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 -1.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 -2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 -1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -2.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -1.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 29 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
25 26 1 0 0 0 0
25 30 2 0 0 0 0
25 33 1 0 0 0 0
26 27 2 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
14 5 1 6 0 0 0
15 10 1 6 0 0 0
31 34 1 0 0 0 0
1 35 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339444
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1/C24H22O11/c1-32-22-15(27)3-10(4-16(22)28)21-20(9-13-14(26)7-12(25)8-19(13)34-21)35-24(31)11-5-17(29)23(33-2)18(30)6-11/h3-8,20-21,25-30H,9H2,1-2H3/t20-,21-/s2
> <INCHI_KEY>
HFWSXNDMKGHKRD-VSVVGSIZNA-N
> <FORMULA>
C24H22O11
> <MOLECULAR_WEIGHT>
486.429
> <EXACT_MASS>
486.116211528
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
47.35485349801462
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate
> <JCHEM_LOGP>
3.367933689333334
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.34526661587938
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.836164407478012
> <JCHEM_PKA_STRONGEST_BASIC>
-4.3575146761535235
> <JCHEM_POLAR_SURFACE_AREA>
175.37
> <JCHEM_REFRACTIVITY>
120.70989999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$