Mrv2104 06072104292D          

 30 32  0  0  0  0            999 V2000
    2.7455  -17.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311  -17.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311  -18.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455  -18.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600  -18.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600  -17.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455  -16.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745  -18.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166  -17.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021  -17.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021  -18.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166  -18.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123  -18.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681  -18.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745  -17.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745  -16.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890  -15.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890  -15.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034  -16.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455  -19.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600  -20.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600  -20.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745  -21.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888  -20.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745  -22.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888  -22.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034  -22.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034  -21.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311  -20.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9  2  1  0  0  0  0
 12  3  1  0  0  0  0
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  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 24 23  1  0  0  0  0
 23 25  2  0  0  0  0
 20 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001406

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C2CC(C)(C)C=CC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O4/c1-16(2)5-11-20-24(29)19-13-14-26(3,4)15-21(19)23(25(20)30)22(28)12-8-17-6-9-18(27)10-7-17/h5-10,12-14,27,29-30H,11,15H2,1-4H3/b12-8+

> <INCHI_KEY>
KTLUOAZICXGRRV-XYOKQWHBSA-N

> <FORMULA>
C26H28O4

> <MOLECULAR_WEIGHT>
404.506

> <EXACT_MASS>
404.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5025493655408542

> <JCHEM_AVERAGE_POLARIZABILITY>
45.906684696599726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-[2,4-dihydroxy-7,7-dimethyl-3-(3-methylbut-2-en-1-yl)-7,8-dihydronaphthalen-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
7.118295109

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.36484421450772

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.102440311775716

> <JCHEM_PKA_STRONGEST_BASIC>
-6.352947867573455

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
124.68499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[2,4-dihydroxy-7,7-dimethyl-3-(3-methylbut-2-en-1-yl)-8H-naphthalen-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$