Mrv0541 02241212552D          

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   -1.5718   -6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3781

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(C)C(=O)OC(=C1C)C1(C)OC1C(C)=CC(C)=CC1(C)OC(C)C2(C)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-12(11-22(6)21-23(7,30-21)16(5)28-22)10-13(2)18-24(8,29-18)19-14(3)17(26-9)15(4)20(25)27-19/h10-11,16,18,21H,1-9H3

> <INCHI_KEY>
JSVLNARHSWZARV-UHFFFAOYSA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.5073

> <EXACT_MASS>
416.219888756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.09718530167251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-3,5-dimethyl-6-[2-methyl-3-(4-methyl-5-{2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl}penta-2,4-dien-2-yl)oxiran-2-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.3868057600000006

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7595583304774327

> <JCHEM_POLAR_SURFACE_AREA>
69.82000000000001

> <JCHEM_REFRACTIVITY>
115.55769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-3,5-dimethyl-6-[2-methyl-3-(4-methyl-5-{2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl}penta-2,4-dien-2-yl)oxiran-2-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3781

> <NAME>
Verrucosidin

> <CAS>
88389-71-3

> <SYNONYMS>
2,5:3,4-Dianhydro-1,6-dideoxy-2-{(1E,3E)-4-[(2S,3R)-3-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-3-methyl-2-oxiranyl]-2-methyl-1,3-pentadien-1-yl}-4-methyl-D-altritol; 4-Methoxy-3,5-dimethyl-6-[(2R,3S)-2-methyl-3-{(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hex-2-yl]penta-2,4-dien-2-yl}oxiran-2-yl]-2H-pyran-2-one

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

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