Mrv0541 05061310362D
34 36 0 0 0 0 999 V2000
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 11 1 0 0 0 0
16 3 1 0 0 0 0
16 7 1 0 0 0 0
17 9 1 0 0 0 0
17 12 1 0 0 0 0
18 11 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 8 1 0 0 0 0
21 18 1 0 0 0 0
22 12 2 0 0 0 0
22 16 1 0 0 0 0
23 18 1 0 0 0 0
24 19 2 0 0 0 0
24 20 1 0 0 0 0
25 19 1 0 0 0 0
25 23 2 0 0 0 0
26 20 2 0 0 0 0
26 23 1 0 0 0 0
27 4 1 0 0 0 0
27 5 1 0 0 0 0
27 17 1 0 0 0 0
28 6 1 0 0 0 0
28 10 1 0 0 0 0
28 21 1 0 0 0 0
28 22 1 0 0 0 0
29 13 2 0 0 0 0
30 14 2 0 0 0 0
31 24 1 0 0 0 0
32 25 1 0 0 0 0
33 26 1 0 0 0 0
34 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018145
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CC(C1CCC(C)C2=CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3
> <INCHI_KEY>
XJNGQIYBMXBCRU-UHFFFAOYSA-N
> <FORMULA>
C28H40O6
> <MOLECULAR_WEIGHT>
472.6136
> <EXACT_MASS>
472.282489012
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
52.204436822391905
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde
> <ALOGPS_LOGP>
5.16
> <JCHEM_LOGP>
7.916670228666668
> <ALOGPS_LOGS>
-4.53
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.766315536833312
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.686846646000498
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9738812742618935
> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002
> <JCHEM_REFRACTIVITY>
136.08849999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018145
> <GENERIC_NAME>
Macrocarpal E
$$$$