Mrv0541 05061305272D
31 34 0 0 0 0 999 V2000
-2.4309 3.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5668 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6063 3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3413 3.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 3.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 2.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 2.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4005 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1717 2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 1.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1321 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3467 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3471 2.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9567 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6506 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 3.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 2.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4309 -1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 0.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3913 -0.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
13 2 1 0 0 0 0
13 5 1 0 0 0 0
14 9 2 0 0 0 0
14 10 1 0 0 0 0
15 12 2 0 0 0 0
15 14 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 15 1 0 0 0 0
21 13 1 0 0 0 0
21 20 1 0 0 0 0
22 19 2 0 0 0 0
22 20 1 0 0 0 0
23 16 2 0 0 0 0
23 19 1 0 0 0 0
24 16 1 0 0 0 0
24 20 2 0 0 0 0
25 3 1 0 0 0 0
25 4 1 0 0 0 0
25 17 1 0 0 0 0
26 18 2 0 0 0 0
27 21 2 0 0 0 0
28 22 1 0 0 0 0
29 25 1 0 0 0 0
30 17 1 0 0 0 0
30 24 1 0 0 0 0
31 18 1 0 0 0 0
31 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002635
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-10,12-13,17,28-29H,5,11H2,1-4H3
> <INCHI_KEY>
AVIZABGQXBMRCJ-UHFFFAOYSA-N
> <FORMULA>
C25H26O6
> <MOLECULAR_WEIGHT>
422.4703
> <EXACT_MASS>
422.172938564
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
45.57067957866722
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one
> <ALOGPS_LOGP>
4.17
> <JCHEM_LOGP>
4.757765171999999
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.29646625015084
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.450525326367961
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1064568286553094
> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002
> <JCHEM_REFRACTIVITY>
126.07969999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.19e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-8H,9H-furo[2,3-h]chromen-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002635
> <GENERIC_NAME>
Mammea A/AB cyclo F
$$$$