Mrv0541 05061311502D
25 27 0 0 0 0 999 V2000
4.5375 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 2.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2692 3.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
12 8 2 0 0 0 0
12 9 1 0 0 0 0
13 8 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 2 0 0 0 0
16 14 2 0 0 0 0
16 15 1 0 0 0 0
18 17 1 0 0 0 0
19 3 1 0 0 0 0
19 4 1 0 0 0 0
19 6 1 0 0 0 0
19 17 1 0 0 0 0
20 7 1 0 0 0 0
20 10 1 0 0 0 0
20 14 1 0 0 0 0
20 17 1 0 0 0 0
21 9 2 0 0 0 0
22 10 2 0 0 0 0
23 15 1 0 0 0 0
24 18 2 0 0 0 0
25 16 1 0 0 0 0
25 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020154
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C1=C(O)C2=C(C(C=O)=C1)C1(CCCC(C)(C)C1C(=O)O2)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)14-16(15(13)23)25-18(24)17-19(3,4)6-5-7-20(14,17)10-22/h8-11,17,23H,5-7H2,1-4H3
> <INCHI_KEY>
VBEKTSBYXBBXEO-UHFFFAOYSA-N
> <FORMULA>
C20H24O5
> <MOLECULAR_WEIGHT>
344.4016
> <EXACT_MASS>
344.162373878
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
36.73926389958122
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-hydroxy-7,7-dimethyl-6-oxo-3-(propan-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,10a-dicarbaldehyde
> <ALOGPS_LOGP>
3.75
> <JCHEM_LOGP>
4.365722117666666
> <ALOGPS_LOGS>
-4.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.511672391726224
> <JCHEM_PKA_STRONGEST_BASIC>
-5.570783740759709
> <JCHEM_POLAR_SURFACE_AREA>
80.67
> <JCHEM_REFRACTIVITY>
94.02449999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.67e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-isopropyl-7,7-dimethyl-6-oxo-6aH,8H,9H,10H-benzo[c]isochromene-1,10a-dicarbaldehyde
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020154
> <GENERIC_NAME>
Safficinolide
$$$$