Mrv1652305152119172D
35 37 0 0 1 0 999 V2000
2.9570 -3.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 -2.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -5.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2109 -4.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 -1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5294 -6.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -6.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -3.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -3.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -5.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 0.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1004 -6.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -6.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -2.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -5.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 -0.4737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3859 -4.4411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2425 -0.7286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4579 0.3513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9570 -6.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -1.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 -4.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -6.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -5.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7275 -0.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 -0.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -3.2036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -0.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 1.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -2.7911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 -1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12 1 1 0 0 0 0
12 10 2 0 0 0 0
13 2 1 0 0 0 0
13 11 2 0 0 0 0
14 3 1 0 0 0 0
15 4 1 1 0 0 0
16 9 2 0 0 0 0
16 14 1 0 0 0 0
17 9 1 0 0 0 0
18 12 1 0 0 0 0
18 13 1 0 0 0 0
19 14 2 0 0 0 0
21 5 1 6 0 0 0
21 10 1 0 0 0 0
21 19 1 0 0 0 0
22 6 1 6 0 0 0
22 11 1 1 0 0 0
22 20 1 0 0 0 0
23 7 1 1 0 0 0
23 15 1 0 0 0 0
23 20 1 0 0 0 0
24 17 2 0 0 0 0
25 18 1 0 0 0 0
21 26 1 6 0 0 0
27 8 1 0 0 0 0
27 16 1 0 0 0 0
28 17 1 0 0 0 0
28 19 1 0 0 0 0
29 15 1 0 0 0 0
29 22 1 0 0 0 0
30 20 1 0 0 0 0
30 23 1 0 0 0 0
31 10 1 0 0 0 0
32 11 1 0 0 0 0
15 33 1 6 0 0 0
34 18 1 0 0 0 0
20 35 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0027581
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\C)C([H])(O)C(\C)=C(/[H])[C@]1(C)O[C@]([H])(C)[C@@]2(C)O[C@@]12[H])[C@](C)(O)C1=C(C)C(OC)=CC(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C23H32O7/c1-12(10-21(5,26)19-14(3)16(27-8)9-17(24)28-19)18(25)13(2)11-22(6)20-23(7,30-20)15(4)29-22/h9-11,15,18,20,25-26H,1-8H3/b12-10+,13-11+/t15-,18?,20+,21+,22+,23-/m1/s1
> <INCHI_KEY>
LCCPPRXJAQXPDH-JATQDRHESA-N
> <FORMULA>
C23H32O7
> <MOLECULAR_WEIGHT>
420.502
> <EXACT_MASS>
420.21480337
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
44.23459474232082
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-[(2S,3E,6E)-2,5-dihydroxy-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-3,6-dien-2-yl]-4-methoxy-5-methyl-2H-pyran-2-one
> <ALOGPS_LOGP>
2.74
> <JCHEM_LOGP>
1.8295516983333335
> <ALOGPS_LOGS>
-3.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.101238206733854
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.223543116771697
> <JCHEM_PKA_STRONGEST_BASIC>
-3.232816738211536
> <JCHEM_POLAR_SURFACE_AREA>
97.75000000000001
> <JCHEM_REFRACTIVITY>
114.71069999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S,3E,6E)-2,5-dihydroxy-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-3,6-dien-2-yl]-4-methoxy-5-methylpyran-2-one
> <JCHEM_VEBER_RULE>
0
$$$$