Archangelicin
  Mrv2104 06072104202D          

 31 33  0  0  1  0            999 V2000
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   12.1148  -10.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8425   -8.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5876  -10.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2214   -8.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -9.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538  -10.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4136   -8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420   -9.3271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4216   -9.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6991   -8.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   -8.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001  -10.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   -7.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6991   -7.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4136   -6.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8425   -6.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5570   -8.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -9.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2777   -9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5570   -7.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7606  -10.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5438  -10.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7518  -12.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  2  1  1  0  0  0
  2 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000235

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1C(OC2=CC=C3C=CC(=O)OC3=C12)C(C)(C)OC(=O)C(\C)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21?/m1/s1

> <INCHI_KEY>
RVGGCRQPGKFZDS-OGYNRYKTSA-N

> <FORMULA>
C24H26O7

> <MOLECULAR_WEIGHT>
426.465

> <EXACT_MASS>
426.167853177

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2161340180103467e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
43.74770717813369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(9R)-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.239271929333334

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901387533458658

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
115.208

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(9R)-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$