Mrv0541 05061309172D
24 28 0 0 0 0 999 V2000
-2.0478 1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3160 2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1271 0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1371 1.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5531 0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6368 2.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3562 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8802 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 1.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2710 2.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 1.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 3.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5665 2.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 1.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 -0.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 3.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 3.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 3.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
6 4 1 0 0 0 0
10 1 2 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
11 10 1 0 0 0 0
12 7 1 0 0 0 0
12 11 1 0 0 0 0
13 7 1 0 0 0 0
15 14 1 0 0 0 0
16 14 1 0 0 0 0
18 2 1 0 0 0 0
18 5 1 0 0 0 0
18 13 1 0 0 0 0
18 15 1 0 0 0 0
19 3 1 0 0 0 0
19 6 1 0 0 0 0
19 15 1 0 0 0 0
19 17 1 0 0 0 0
20 8 1 0 0 0 0
20 9 1 0 0 0 0
20 13 1 0 0 0 0
20 16 1 0 0 0 0
21 12 1 0 0 0 0
22 16 1 0 0 0 0
23 17 2 0 0 0 0
24 14 1 0 0 0 0
24 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015636
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCCC3(C)C1C(OC2=O)C(O)C12CC(C(O)CC31)C(=C)C2
> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3
> <INCHI_KEY>
OSYJLXUUZYSFTC-UHFFFAOYSA-N
> <FORMULA>
C20H28O4
> <MOLECULAR_WEIGHT>
332.4339
> <EXACT_MASS>
332.198759384
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
36.180731682768304
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.1⁵,⁸.0²,⁸.0¹³,¹⁷]octadecan-12-one
> <ALOGPS_LOGP>
1.38
> <JCHEM_LOGP>
1.9357761480000004
> <ALOGPS_LOGS>
-2.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.353318038580632
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.699237761072201
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8946584356276549
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
88.26389999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.92e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.1⁵,⁸.0²,⁸.0¹³,¹⁷]octadecan-12-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015636
> <GENERIC_NAME>
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide
$$$$