Mrv0541 02241221242D
26 28 0 0 0 0 999 V2000
0.4323 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0980 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
2 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 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
16 21 1 0 0 0 0
19 22 1 0 0 0 0
6 23 1 0 0 0 0
23 24 1 0 0 0 0
3 25 1 0 0 0 0
2 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001715
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C2CC(O)C(C)(C)OC2=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-21(2)19(24)12-16-18(25-3)11-9-15(20(16)26-21)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+
> <INCHI_KEY>
BLZMHRPUJFCGIJ-UXBLZVDNSA-N
> <FORMULA>
C21H22O5
> <MOLECULAR_WEIGHT>
354.3964
> <EXACT_MASS>
354.146723814
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
38.83098412584659
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
> <ALOGPS_LOGP>
3.35
> <JCHEM_LOGP>
3.378122713333333
> <ALOGPS_LOGS>
-4.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.757377291403824
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.034965710409976
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3422591644933277
> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001
> <JCHEM_REFRACTIVITY>
100.11340000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.48e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
xanthoangelol H
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001715
> <GENERIC_NAME>
Xanthoangelol H
$$$$