Mrv0541 02241210352D          

 33 36  0  0  0  0            999 V2000
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    0.7150    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4287   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
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  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
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 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033977

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C2C(OC(C=C(C)C)C3=C2OC2=C(CC=C(C)C)C(O)=CC(O)=C2C3=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-20(31-5)17(28)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3

> <INCHI_KEY>
RVJOJRVPGYKMQS-UHFFFAOYSA-N

> <FORMULA>
C26H26O7

> <MOLECULAR_WEIGHT>
450.4804

> <EXACT_MASS>
450.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.838554255730116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,7-trihydroxy-8-methoxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.174283162666668

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.157637121182663

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.39139393132916

> <JCHEM_PKA_STRONGEST_BASIC>
-4.556998666329045

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
126.74199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloaltilisin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cycloaltilisin

> <CAS>
152130-62-6

$$$$