Mrv1533004261505352D
33 35 0 0 0 0 999 V2000
3.5287 -1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 -0.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3158 0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6172 1.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9856 0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 0.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 -0.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 1.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5033 2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 2.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9856 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 1.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 1.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5056 1.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4193 2.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3761 3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0680 4.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8031 3.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4950 4.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8462 2.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1543 2.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5033 0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3103 -0.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
7 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
25 31 1 0 0 0 0
11 32 1 0 0 0 0
32 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB007943
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)C(=C)C1C(O)C2C(CO)=CC(=O)C2=C(C)CC1(C)OC(=O)CC1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C25H28O8/c1-13-11-25(3,33-19(29)9-15-5-7-17(27)8-6-15)22(14(2)24(31)32-4)23(30)21-16(12-26)10-18(28)20(13)21/h5-8,10,21-23,26-27,30H,2,9,11-12H2,1,3-4H3
> <INCHI_KEY>
LYTHENPWSABMLO-UHFFFAOYSA-N
> <FORMULA>
C25H28O8
> <MOLECULAR_WEIGHT>
456.491
> <EXACT_MASS>
456.178417862
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
47.06926444634971
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 2-[4-hydroxy-3-(hydroxymethyl)-6-{[2-(4-hydroxyphenyl)acetyl]oxy}-6,8-dimethyl-1-oxo-1,3a,4,5,6,7-hexahydroazulen-5-yl]prop-2-enoate
> <ALOGPS_LOGP>
2.04
> <JCHEM_LOGP>
1.7161583883333331
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.123740407022499
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496321179961669
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7605507624418397
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
120.61889999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.08e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[4-hydroxy-3-(hydroxymethyl)-6-{[2-(4-hydroxyphenyl)acetyl]oxy}-6,8-dimethyl-1-oxo-3a,4,5,7-tetrahydroazulen-5-yl]prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007943
> <GENERIC_NAME>
Lactupicrin methyl ester
$$$$