castalin.cdx
  Mrv2104 06072104252D          

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    8.9333   -7.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000731

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@H]([C@@H]2OC(=O)C4=C3C(O)=C(O)C(O)=C4C2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20?,23+,24+/s2

> <INCHI_KEY>
PPUHUWSVCUJGTD-IMMUTDFXNA-N

> <FORMULA>
C27H20O18

> <MOLECULAR_WEIGHT>
632.439

> <EXACT_MASS>
632.064963804

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.362005443353002

> <JCHEM_AVERAGE_POLARIZABILITY>
55.46560398118081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,24S,25S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11(28),12,14,16,18,20-nonaene-4,22,27-trione

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
-0.41725373433333324

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.455076552453226

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.820756825957909

> <JCHEM_PKA_STRONGEST_BASIC>
-5.356890359953937

> <JCHEM_POLAR_SURFACE_AREA>
321.66

> <JCHEM_REFRACTIVITY>
142.0789

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,24S,25S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11(28),12,14,16,18,20-nonaene-4,22,27-trione

> <JCHEM_VEBER_RULE>
0

$$$$