Mrv2104 03082314042D          

 29 32  0  0  1  0            999 V2000
    0.2476    2.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    2.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8429    1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    1.8312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2043    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -2.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -2.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -1.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002682

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC)C(OC)=C2C(C[C@@H](C)[C@@H](C)CC3=CC4=C(OCO4)C(OC)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1

> <INCHI_KEY>
RTZKSTLPRTWFEV-OLZOCXBDSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.471

> <EXACT_MASS>
400.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.132579418745431e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
43.33758788324017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaene

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.639311981666667

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.196413763613773

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
109.39330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$