Mrv0541 09061400402D          

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   -3.7529   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5032    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0404    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3749

> <DATABASE_NAME>
t3db

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/[H])C1=C(C)C(OC)=CC(=O)O1)/C(/[H])=C(\[H])C1OC2OC(CC)C(C)(O)C2(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10+

> <INCHI_KEY>
GPXPJKFETRLRAS-BGSVYHRFSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.4801

> <EXACT_MASS>
418.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.879005880217704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1E,3E,5E)-6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.4787235536666654

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.826561112722434

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.128864039700943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4783775545859985

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
116.2172

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E,5E)-6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl]-4-methoxy-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3749

> <NAME>
Asteltoxin

> <CAS>
79663-49-3

> <SYNONYMS>
Ev-toxin

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

$$$$