Mrv0541 02241212482D          

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    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1449   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7651   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8498   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3747

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC2=C(CC3(O)C(C)(CCC4(O)C(C)(C)C=CC(=O)C34C)O2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O9/c1-24(2)8-7-21(29)26(4)27(24,32)10-9-25(3)28(26,33)14-16-18(37-25)13-17(36-23(16)31)15-11-19(34-5)22(30)20(12-15)35-6/h7-8,11-13,30,32-33H,9-10,14H2,1-6H3

> <INCHI_KEY>
FTTNXWIFPFEOQT-UHFFFAOYSA-N

> <FORMULA>
C28H32O9

> <MOLECULAR_WEIGHT>
512.5483

> <EXACT_MASS>
512.204632622

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
53.734272704304296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7a,11b-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8,11a-tetramethyl-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.3591811679999997

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.015428024930861

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.495914502620671

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3658431139009384

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
135.86079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7a,11b-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8,11a-tetramethyl-7,12-dihydro-6H-2,5-dioxatetraphene-1,11-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3747

> <NAME>
Territrem C

> <CAS>
89020-33-7

> <SYNONYMS>
4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,5-dimethoxy-4-hydroxyphenyl)-4H,11H-naphtho(2.1-b)pyrano(3,4-e)pyran-1,11(5H)-dione

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

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