Mrv1652303202019012D          

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M  END
> <DATABASE_ID>
CDB000752

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC(CCC2=C(CC=C(C)C)C(O)=C(OC)C=C2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O4/c1-14(2)5-9-19-16(8-10-20(25-4)21(19)23)7-6-15-11-17(22)13-18(12-15)24-3/h5,8,10-13,22-23H,6-7,9H2,1-4H3

> <INCHI_KEY>
NGQFSSVGVDXEOE-UHFFFAOYSA-N

> <FORMULA>
C21H26O4

> <MOLECULAR_WEIGHT>
342.435

> <EXACT_MASS>
342.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.06612803641839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-en-1-yl)phenol

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.315702332666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.040625941641702

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.394484635266807

> <JCHEM_PKA_STRONGEST_BASIC>
-4.558670745366984

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
101.5272

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-en-1-yl)phenol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000752

> <GENERIC_NAME>
Canniprene

$$$$