Mrv0541 05061311482D
25 28 0 0 0 0 999 V2000
7.0163 1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9803 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 -0.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 -1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0679 1.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6375 0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8926 1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2509 -1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5859 0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0756 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 -0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5060 -0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1117 0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3668 1.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5421 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 -0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2870 0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 -1.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 1.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1478 1.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 -0.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9418 -0.4686 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
9 1 1 0 0 0 0
9 2 1 0 0 0 0
10 8 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 13 2 0 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
16 12 2 0 0 0 0
17 14 1 0 0 0 0
17 16 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 11 1 0 0 0 0
20 7 1 0 0 0 0
20 11 1 0 0 0 0
20 14 1 0 0 0 0
20 18 1 0 0 0 0
21 15 2 0 0 0 0
22 16 1 0 0 0 0
23 17 2 0 0 0 0
24 18 2 0 0 0 0
18 25 1 0 0 0 0
10 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020120
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C1=C(O)C(=O)C2=C(C3CC4C(C)(C)CCCC24C(=O)O3)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-9(2)12-15(21)13-10-8-11-19(3,4)6-5-7-20(11,18(24)25-10)14(13)17(23)16(12)22/h9-11,22H,5-8H2,1-4H3
> <INCHI_KEY>
ZGIOOTXNBWWRKD-UHFFFAOYSA-N
> <FORMULA>
C20H24O5
> <MOLECULAR_WEIGHT>
344.4016
> <EXACT_MASS>
344.162373878
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
36.46052079480931
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-hydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),4-diene-3,6,15-trione
> <ALOGPS_LOGP>
2.58
> <JCHEM_LOGP>
3.361022399666666
> <ALOGPS_LOGS>
-3.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.313823755185718
> <JCHEM_PKA_STRONGEST_BASIC>
-4.091793489481767
> <JCHEM_POLAR_SURFACE_AREA>
80.67
> <JCHEM_REFRACTIVITY>
92.35319999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.36e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),4-diene-3,6,15-trione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020120
> <GENERIC_NAME>
Columbaridione
$$$$