Mrv0541 05061307382D          

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   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028270

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=CC2=C1CC(CO2)C1=C(O)C(CC=C(C)C)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3

> <INCHI_KEY>
GBRZTUJCDFSIHM-UHFFFAOYSA-N

> <FORMULA>
C26H32O5

> <MOLECULAR_WEIGHT>
424.5293

> <EXACT_MASS>
424.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.29831908289789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
6.187575288666667

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.76218091855417

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.14483206534112

> <JCHEM_PKA_STRONGEST_BASIC>
-4.560864515342554

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
125.88989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Licoricidin

> <CAS>
30508-27-1

$$$$