Mrv0541 02241220202D          

 31 35  0  0  0  0            999 V2000
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   -1.1913   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.0697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2370   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    1.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    2.2007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8374    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1913    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    0.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6199   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    3.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6199   -2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -1.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    1.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB012420

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1(O)C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1

> <INCHI_KEY>
JFVKWCYZKMUTLH-AYPBNUJASA-N

> <FORMULA>
C23H22O7

> <MOLECULAR_WEIGHT>
410.4166

> <EXACT_MASS>
410.136553058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.79904288951134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-(prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3,8,10,14(19),15,17-hexaen-12-one

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.728660151333333

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.075276263311958

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2046903864344705

> <JCHEM_POLAR_SURFACE_AREA>
83.45

> <JCHEM_REFRACTIVITY>
106.95830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rotenolone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012420

> <GENERIC_NAME>
(-)-cis-Rotenolone

$$$$