Hispaglabridin A
  Mrv2104 06072104322D          

 29 32  0  0  1  0            999 V2000
   14.0184   -9.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1659   -9.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542   -9.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5715  -12.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042   -9.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5935   -9.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3007  -10.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8759   -9.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7293  -10.6948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4433  -11.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0115  -11.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1692   -8.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542  -10.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5935  -11.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004   -8.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8759  -10.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328   -9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8642  -11.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8861   -8.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4331  -11.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8607  -11.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1472  -12.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5786  -10.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296   -9.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   -8.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926  -11.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0067  -10.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7210  -11.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0103   -9.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  2  0  0  0  0
 12 19  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001766

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC1=C(O)C(=CC=C1O)[C@@H]1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1

> <INCHI_KEY>
HZHXMXSXYQCAIG-KRWDZBQOSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.495

> <EXACT_MASS>
392.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005058507196210986

> <JCHEM_AVERAGE_POLARIZABILITY>
45.01461248327668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3R)-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.820868278666666

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.66928736878089

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.32374068632322

> <JCHEM_PKA_STRONGEST_BASIC>
-4.585986949539553

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
117.59640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hispaglabridin A

> <JCHEM_VEBER_RULE>
0

$$$$