Mrv0541 02241221352D          

 29 30  0  0  0  0            999 V2000
    1.4051   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -2.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7  9  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024025

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=CC(\C=C\C(=O)C2=CC=C(O)C=C2O)=CC(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+

> <INCHI_KEY>
PEKZTKWPHQWTIM-KPKJPENVSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.4874

> <EXACT_MASS>
392.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86828961809315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
7.086763342666668

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.563239718130475

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.720339614981496

> <JCHEM_PKA_STRONGEST_BASIC>
-5.917849635909989

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
121.30529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abyssinone VI

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chakasaponin VI

> <CAS>
1075184-14-3

$$$$