Mrv0541 02241211502D
27 28 0 0 0 0 999 V2000
-3.2134 -1.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 -2.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9283 -2.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 -2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 -2.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9680 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 -1.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 -1.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 -1.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 -0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -1.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 -0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 1.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 2.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 1.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 0.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 10 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
10 16 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM023415
> <DATABASE_NAME>
chemdb
> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+
> <INCHI_KEY>
SWYRVCGNMNAFEK-AATRIKPKSA-N
> <FORMULA>
C19H30O8
> <MOLECULAR_WEIGHT>
386.4367
> <EXACT_MASS>
386.194067936
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
40.529092222576296
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one
> <ALOGPS_LOGP>
-0.30
> <JCHEM_LOGP>
-0.3518366106666663
> <ALOGPS_LOGS>
-2.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.017420338021633
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183449896937358
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681947405
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
97.34049999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.97e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one
> <JCHEM_VEBER_RULE>
0
> <NAME>
6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside
> <CAS>
185414-25-9
> <SYNONYMS>
Corchoionol C 9-glucoside; Vomifoliol 9-glucoside
$$$$