Mrv2104 03082314002D          

 31 34  0  0  1  0            999 V2000
    1.1224   -0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    4.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888    4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.0698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4786    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    3.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    2.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    3.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724    2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    0.2869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3119   -0.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    3.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    4.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    3.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    3.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    2.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    3.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  6  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  1  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 22  1  0  0  0  0
 29 11  1  0  0  0  0
 29 16  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 12 31  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002681

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(C)CC2=CC3=C(OCO3)C(OC)=C2C2=C(OC)C(OC)=C(OC)C=C2C[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1

> <INCHI_KEY>
ZWRRJEICIPUPHZ-SFDCACGMSA-N

> <FORMULA>
C23H28O7

> <MOLECULAR_WEIGHT>
416.47

> <EXACT_MASS>
416.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.281475848084113e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
44.19740903644124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10R)-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)-hexaen-9-ol

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3241047566666664

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.639555779238249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.956458302161189

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
111.07539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10R)-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)-hexaen-9-ol

> <JCHEM_VEBER_RULE>
0

$$$$