Mrv0541 05061308382D
32 35 0 0 0 0 999 V2000
-1.1423 0.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 2.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 2.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0148 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8261 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1480 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 -0.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7036 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6711 1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 2.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 1.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4606 1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8467 1.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7509 -0.2648 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 -0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 2.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4133 2.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 0.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 1.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 1 1 0 0 0 0
14 7 1 0 0 0 0
14 9 1 0 0 0 0
15 7 2 0 0 0 0
15 12 1 0 0 0 0
16 10 1 0 0 0 0
16 14 1 0 0 0 0
17 8 2 0 0 0 0
18 8 1 0 0 0 0
19 11 1 0 0 0 0
20 13 2 0 0 0 0
20 17 1 0 0 0 0
21 13 1 0 0 0 0
21 18 2 0 0 0 0
22 20 1 0 0 0 0
23 2 1 0 0 0 0
23 3 1 0 0 0 0
23 9 1 0 0 0 0
23 10 1 0 0 0 0
24 4 1 0 0 0 0
24 11 1 0 0 0 0
24 16 1 0 0 0 0
25 15 1 0 0 0 0
25 19 1 0 0 0 0
25 24 1 0 0 0 0
26 21 1 0 0 0 0
27 12 2 0 0 0 0
28 17 1 0 0 0 0
29 22 2 0 0 0 0
30 5 1 0 0 0 0
30 18 1 0 0 0 0
31 6 1 0 0 0 0
31 25 1 0 0 0 0
32 19 1 0 0 0 0
32 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014407
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23OC)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3
> <INCHI_KEY>
OFHJKWNSOIQOPB-UHFFFAOYSA-N
> <FORMULA>
C25H31ClO6
> <MOLECULAR_WEIGHT>
462.963
> <EXACT_MASS>
462.180916431
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
49.3953122601568
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-formyl-2a-methoxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
> <ALOGPS_LOGP>
5.15
> <JCHEM_LOGP>
5.500594451666667
> <ALOGPS_LOGS>
-5.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.325514712740736
> <JCHEM_PKA_STRONGEST_BASIC>
-4.115508038853028
> <JCHEM_POLAR_SURFACE_AREA>
82.06
> <JCHEM_REFRACTIVITY>
122.08509999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.61e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-formyl-2a-methoxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014407
> <GENERIC_NAME>
6-O-Methylarmillaridin
$$$$