Didymin
  Mrv2104 06072104222D          

 42 46  0  0  1  0            999 V2000
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    9.2541   -2.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1107   -3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   -2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962   -4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962   -5.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -5.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -5.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -3.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -2.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1094   -2.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -1.7286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3949   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -1.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -1.3161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7485   -1.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.3161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1774   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -0.4911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1774   -0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7485    0.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6805   -0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -1.3161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8239   -0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2528   -1.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -2.5536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2528   -2.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -3.7911    0.0000 O   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  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
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 22 23  1  0  0  0  0
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 36 38  1  0  0  0  0
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 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000376

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
RMCRQBAILCLJGU-SMCKTMTRSA-N

> <FORMULA>
C28H34O14

> <MOLECULAR_WEIGHT>
594.566

> <EXACT_MASS>
594.194855775

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0224761062859551

> <JCHEM_AVERAGE_POLARIZABILITY>
59.15950024193853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.010991665999998873

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912177394887232

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.638830526896756

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182351683661

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
138.78610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
didymin

> <JCHEM_VEBER_RULE>
0

$$$$