Mrv0541 02241212492D          

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   -0.6502    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2413    2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    1.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3760

> <DATABASE_NAME>
t3db

> <SMILES>
COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)C=CC=CC=CC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)

> <INCHI_KEY>
NGGMYCMLYOUNGM-UHFFFAOYSA-N

> <FORMULA>
C26H34O7

> <MOLECULAR_WEIGHT>
458.544

> <EXACT_MASS>
458.230453442

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35109543951419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-({5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.048655004333333

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.884221257749687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7145709603878383

> <JCHEM_POLAR_SURFACE_AREA>
97.89000000000001

> <JCHEM_REFRACTIVITY>
128.3748

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-({5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3760

> <NAME>
Fumagillin

> <CAS>
23110-15-8

> <SYNONYMS>
Flisint; Fugillin; Furnidil

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

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