Mrv1652305142122352D
23 25 0 0 1 0 999 V2000
1.4289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5539 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -0.1105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3164 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4914 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -1.5395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 3 2 0 0 0 0
7 4 1 0 0 0 0
8 3 1 0 0 0 0
9 5 2 0 0 0 0
9 8 1 0 0 0 0
10 5 1 0 0 0 0
11 4 2 0 0 0 0
12 6 1 0 0 0 0
12 10 1 0 0 0 0
13 8 2 0 0 0 0
13 11 1 0 0 0 0
14 13 1 0 0 0 0
15 1 1 6 0 0 0
15 6 1 0 0 0 0
15 9 1 0 0 0 0
10 16 1 1 0 0 0
17 11 1 0 0 0 0
12 18 1 1 0 0 0
19 14 2 0 0 0 0
20 2 1 0 0 0 0
20 7 1 0 0 0 0
21 14 1 0 0 0 0
21 15 1 0 0 0 0
10 22 1 6 0 0 0
12 23 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0001992
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C[C@]2(C)OC(=O)C3=C(C=C(OC)C=C3O)C2=C[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12+,15-/m0/s1
> <INCHI_KEY>
MMHTXEATDNFMMY-NVBFEUDRSA-N
> <FORMULA>
C15H16O6
> <MOLECULAR_WEIGHT>
292.287
> <EXACT_MASS>
292.094688235
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
29.028069447522697
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3R,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2H,3H,4H,4aH,6H-benzo[c]chromen-6-one
> <ALOGPS_LOGP>
0.59
> <JCHEM_LOGP>
1.0034632776666672
> <ALOGPS_LOGS>
-2.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.596049949786835
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499074870921964
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2168778051744384
> <JCHEM_POLAR_SURFACE_AREA>
96.22
> <JCHEM_REFRACTIVITY>
74.29480000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.97e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2H,3H,4H-benzo[c]chromen-6-one
> <JCHEM_VEBER_RULE>
0
$$$$