Mrv0541 05061308542D
19 21 0 0 0 0 999 V2000
4.2295 1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5995 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 1.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 -0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 -0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
7 1 2 0 0 0 0
8 2 1 0 0 0 0
9 4 1 0 0 0 0
9 7 1 0 0 0 0
10 6 1 0 0 0 0
10 8 1 0 0 0 0
11 6 1 0 0 0 0
12 8 2 0 0 0 0
13 9 1 0 0 0 0
13 12 1 0 0 0 0
14 7 1 0 0 0 0
15 3 1 0 0 0 0
15 5 1 0 0 0 0
15 11 1 0 0 0 0
15 12 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
18 14 2 0 0 0 0
19 13 1 0 0 0 0
19 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014984
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C2C3OC(=O)C(=C)C3CCC2(C)C(O)CC1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-11,13,16-17H,1,4-6H2,2-3H3
> <INCHI_KEY>
VRHFGDDYTIJYIX-UHFFFAOYSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
27.691031374442588
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6,8-dihydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one
> <ALOGPS_LOGP>
0.84
> <JCHEM_LOGP>
0.8778751470000002
> <ALOGPS_LOGS>
-1.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.933697404439634
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.229106545217189
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9960442741739532
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
69.8367
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6,8-dihydroxy-5a,9-dimethyl-3-methylidene-3aH,4H,5H,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014984
> <GENERIC_NAME>
3-Epiarmefolin
$$$$