Mrv2104 06072104352D          

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   -3.4745    1.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7599    3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    4.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3311    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -0.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432   -2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722   -2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722   -2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   -3.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432   -2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866   -3.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -2.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -2.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6179    0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6166    4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB001879

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1[C@H]2C3=C(O[C@@]1(OC1=C2C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C=C(O)C=C3O

> <INCHI_IDENTIFIER>
InChI=1/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/s2

> <INCHI_KEY>
GPBSBBVDERLESN-KWRBWDCJNA-N

> <FORMULA>
C30H20O11

> <MOLECULAR_WEIGHT>
556.479

> <EXACT_MASS>
556.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.49602099189315435

> <JCHEM_AVERAGE_POLARIZABILITY>
54.54784110938584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),5,9,15(20),16,18-heptaen-7-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.558855188666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.299883314368577

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.165066351673676

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8838549896858034

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
143.09700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),5,9,15(20),16,18-heptaen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$