Theaflavin
  Mrv2104 06072104212D          

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M  END
> <DATABASE_ID>
PHUB000285

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1O)C(O)=CC(O)=C3)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21?,22-,28?,29?/m0/s1

> <INCHI_KEY>
IPMYMEWFZKHGAX-HFJQIFDKSA-N

> <FORMULA>
C29H24O12

> <MOLECULAR_WEIGHT>
564.499

> <EXACT_MASS>
564.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1708044912408278

> <JCHEM_AVERAGE_POLARIZABILITY>
54.734841370523014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6-trihydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-1-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.8282637426666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.1075707436209

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.732826577901773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.303682282578992

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
144.26740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6-trihydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-1-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$