Mrv0541 08251413542D          

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M  END
> <DATABASE_ID>
T3D2472

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1N=C(O)C(CC(C)(C)O)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C(O)C(N=C1O)C(O)C(O)=O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C37H50N8O12S/c1-15(2)25-32(52)44-26(27(47)36(55)56)33(53)41-23-14-58-34-19(18-8-6-7-9-20(18)42-34)11-21(29(49)40-22(30(50)43-25)12-37(4,5)57)39-28(48)16(3)38-31(51)24-10-17(46)13-45(24)35(23)54/h6-9,15-17,21-27,42,46-47,57H,10-14H2,1-5H3,(H,38,51)(H,39,48)(H,40,49)(H,41,53)(H,43,50)(H,44,52)(H,55,56)

> <INCHI_KEY>
LAVFLHFIXHMDLZ-UHFFFAOYSA-N

> <FORMULA>
C37H50N8O12S

> <MOLECULAR_WEIGHT>
830.904

> <EXACT_MASS>
830.326889794

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.56185117963525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[18,21,24,26,29,32,35-heptahydroxy-28-(2-hydroxy-2-methylpropyl)-23-methyl-15-oxo-31-(propan-2-yl)-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl]-2-hydroxyacetic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-0.7618753598807163

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8069474717723106

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3269348559850003

> <JCHEM_PKA_STRONGEST_BASIC>
5.446897046969477

> <JCHEM_POLAR_SURFACE_AREA>
329.62999999999994

> <JCHEM_REFRACTIVITY>
206.25760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[18,21,24,26,29,32,35-heptahydroxy-28-(2-hydroxy-2-methylpropyl)-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2472

> <NAME>
Phallacin

> <CAS>
53568-40-4

> <SYNONYMS>
3-(4-hydroxy-L-leucine)-phallacidin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Phallotoxin; Fungal Toxin; Natural Compound

$$$$