Mrv1718006261809172D          

 24 26  0  0  0  0            999 V2000
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   -0.4438    2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    1.2291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7109    2.0621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9894    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6957   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1554    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4262    1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    0.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -2.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -2.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
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  2 18  1  0  0  0  0
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  6  7  1  0  0  0  0
  3 10  1  0  0  0  0
  5  8  1  1  0  0  0
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  6  9  1  1  0  0  0
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  1 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB14129

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(C[C@H](C)[C@H](C)CC2=CC3=C(OCO3)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1

> <INCHI_KEY>
QDDILOVMGWUNGD-UONOGXRCSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.408

> <EXACT_MASS>
328.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.110105060128205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3R)-4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.134780911

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.275429206619169

> <JCHEM_PKA_STRONGEST_BASIC>
-4.506185107463003

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
92.9064

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
macelignan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Macelignan

> <SYNONYMS>
(8R,8'S)-7-(3,4-methylenedioxyphenyl)-7'-(4-hydroxy-3-methoxyphenyl)-8,8'-dimethylbutane; Anwulignan; Austrobailignan 6

> <PRODUCTS>
O HUI white-skin science white calming mask; OHUI White-skin Science White Perfection; OHUI White-skin Science White Perfection Serum; Ohui White-skin Science White Perfection

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