Mrv0541 05061309292D
30 34 0 0 0 0 999 V2000
7.4135 -2.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1193 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 -2.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8324 -1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6684 -2.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4611 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 -2.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0740 -2.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2721 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4979 -0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8850 -1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 -1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 -1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8942 -2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6592 -1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -2.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -3.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 -2.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 -0.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0648 -1.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 -1.4905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 6 2 0 0 0 0
9 7 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 10 2 0 0 0 0
14 12 1 0 0 0 0
15 11 2 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
18 13 2 0 0 0 0
18 15 1 0 0 0 0
19 16 2 0 0 0 0
20 12 2 0 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
21 19 1 0 0 0 0
22 13 1 0 0 0 0
22 17 2 0 0 0 0
23 1 1 0 0 0 0
23 2 1 0 0 0 0
23 8 1 0 0 0 0
24 3 1 0 0 0 0
24 4 1 0 0 0 0
24 9 1 0 0 0 0
25 20 1 0 0 0 0
26 21 2 0 0 0 0
27 5 1 0 0 0 0
27 17 1 0 0 0 0
28 15 1 0 0 0 0
28 16 1 0 0 0 0
29 14 1 0 0 0 0
29 23 1 0 0 0 0
30 22 1 0 0 0 0
30 24 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036970
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C2OC(C)(C)CCC2=C2C(=O)C3=C(OC2=C1)C=C1OC(C)(C)C=CC1=C3O
> <INCHI_IDENTIFIER>
InChI=1S/C24H24O6/c1-23(2)8-6-12-14(29-23)10-16-19(20(12)25)21(26)18-13-7-9-24(3,4)30-22(13)17(27-5)11-15(18)28-16/h6,8,10-11,25H,7,9H2,1-5H3
> <INCHI_KEY>
KPEKAHVOTOEHJF-UHFFFAOYSA-N
> <FORMULA>
C24H24O6
> <MOLECULAR_WEIGHT>
408.4438
> <EXACT_MASS>
408.1572885
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
44.73311869014607
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3,9,11,15,19,21-heptaen-2-one
> <ALOGPS_LOGP>
4.80
> <JCHEM_LOGP>
5.0729646336666665
> <ALOGPS_LOGS>
-5.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441864997790303
> <JCHEM_PKA_STRONGEST_BASIC>
-4.302586474607996
> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001
> <JCHEM_REFRACTIVITY>
113.08459999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.63e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3,9,11,15,19,21-heptaen-2-one
> <JCHEM_VEBER_RULE>
0
$$$$