Mrv0541 05061311252D
27 29 0 0 0 0 999 V2000
1.0751 -0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4244 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8746 1.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 0.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 -3.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4342 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0329 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7718 -0.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 1.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 -1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4583 -1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1995 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2717 -1.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 -2.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 -1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 0.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 0.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7978 -2.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3930 -2.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5590 -0.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9305 -0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 -2.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
9 1 1 0 0 0 0
9 6 2 0 0 0 0
10 2 1 0 0 0 0
10 8 1 0 0 0 0
11 3 1 0 0 0 0
12 4 1 0 0 0 0
13 10 1 0 0 0 0
14 9 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 5 1 0 0 0 0
19 7 1 0 0 0 0
19 13 1 0 0 0 0
19 16 1 0 0 0 0
19 18 1 0 0 0 0
20 11 2 0 0 0 0
21 12 2 0 0 0 0
22 17 2 0 0 0 0
23 18 1 0 0 0 0
24 8 1 0 0 0 0
24 17 1 0 0 0 0
25 11 1 0 0 0 0
25 14 1 0 0 0 0
26 12 1 0 0 0 0
26 16 1 0 0 0 0
27 15 1 0 0 0 0
27 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019461
> <DATABASE_NAME>
foodb
> <SMILES>
CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(OC(C)=O)C3OC(C)=O)C12
> <INCHI_IDENTIFIER>
InChI=1S/C19H26O8/c1-9-6-7-19(16(26-12(4)21)14(9)25-11(3)20)13-10(2)8-24-17(22)15(13)27-18(19,5)23/h6,10,13-16,23H,7-8H2,1-5H3
> <INCHI_KEY>
OAMXBKFTDLDKCN-UHFFFAOYSA-N
> <FORMULA>
C19H26O8
> <MOLECULAR_WEIGHT>
382.4049
> <EXACT_MASS>
382.162767808
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
37.84871644627356
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetate
> <ALOGPS_LOGP>
1.28
> <JCHEM_LOGP>
0.7332690976666661
> <ALOGPS_LOGS>
-2.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.739059928713303
> <JCHEM_PKA_STRONGEST_BASIC>
-4.225135187180801
> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001
> <JCHEM_REFRACTIVITY>
91.71090000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.05e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-(acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019461
> <GENERIC_NAME>
Cyclocalopin B
$$$$