Mrv1652309272007472D          

 31 33  0  0  0  0            999 V2000
 9971.9405 9969.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.6520 9969.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.6520 9968.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.9322 9967.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.0667 9967.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.4770 9968.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9970.5090 9969.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9969.0799 9969.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9967.6489 9972.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9967.6489 9970.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.9345 9970.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.2199 9970.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.5055 9970.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.2199 9969.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.3678 9970.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9974.0814 9970.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.3678 9972.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9972.6507 9970.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.9385 9970.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.9384 9971.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.6507 9971.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.0786 9970.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.3662 9970.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.3661 9971.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.0785 9971.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.5086 9970.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.7963 9970.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.7963 9971.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.5086 9971.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9971.2210 9971.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.2210 9970.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 23 10  1  0  0  0  0
 22  8  1  0  0  0  0
 18 15  1  0  0  0  0
 21 17  1  0  0  0  0
  1 19  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26  7  2  0  0  0  0
 19 31  1  0  0  0  0
 30 20  1  0  0  0  0
 27 22  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027568

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(CCC(C)(C)O)C2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3

> <INCHI_KEY>
TYALNCRUIKOKGP-UHFFFAOYSA-N

> <FORMULA>
C24H28O7

> <MOLECULAR_WEIGHT>
428.4749

> <EXACT_MASS>
428.18350325

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.87429488301001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.9328717846666645

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.07230617444193

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.278594686131383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630420748619806

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
118.6939

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
garcinone D

> <JCHEM_VEBER_RULE>
0

> <NAME>
Garcinone D

> <CAS>
107390-08-9

$$$$