Mrv2104 11022115232D          

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    0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0717    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5006    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6440    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000281

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C(O)C2=C(C=C1O)[C@H](O)[C@H](OC2)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-7-20(36)23-22(8-13)42-30(12-2-4-17(33)19(35)6-12)28(40)25(23)24-21(37)9-14-15(26(24)38)10-41-29(27(14)39)11-1-3-16(32)18(34)5-11/h1-9,25,27-40H,10H2/t25-,27+,28?,29-,30-/m1/s1

> <INCHI_KEY>
OHIUVDQGXUITJQ-RRZQRCDDSA-N

> <FORMULA>
C30H26O12

> <MOLECULAR_WEIGHT>
578.526

> <EXACT_MASS>
578.142426277

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07181433426903691

> <JCHEM_AVERAGE_POLARIZABILITY>
56.10575619713076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-2-(3,4-dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-2-benzopyran-7-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.8605318106666666

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.990883268843831

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.552048816378782

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2146576420773325

> <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

> <JCHEM_REFRACTIVITY>
146.8569

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-2-(3,4-dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-2-benzopyran-7-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$