Mrv0541 02241214202D          

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M  END
> <DATABASE_ID>
DB06810

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1

> <INCHI_KEY>
CFCUWKMKBJTWLW-BKHRDMLASA-N

> <FORMULA>
C52H76O24

> <MOLECULAR_WEIGHT>
1085.1454

> <EXACT_MASS>
1084.47265336

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13209723007706328

> <JCHEM_AVERAGE_POLARIZABILITY>
110.17199165110777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-6-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7-methyl-1,2,3,4-tetrahydroanthracen-1-one

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
2.072890882666668

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.232235276682689

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8401007026345875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.575606150123168

> <JCHEM_POLAR_SURFACE_AREA>
358.20000000000005

> <JCHEM_REFRACTIVITY>
257.00910000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06810

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Plicamycin

> <SYNONYMS>
Aureolic acid; Mithramycin; Mithramycine; Mithramycinum; Plicamicina; Plicamycin; Plicamycine; Plicamycinum

> <INTERNATIONAL_BRANDS>
Mithracin

$$$$