Mrv1572004221603222D          

 47 52  0  0  1  0            999 V2000
    6.7602   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -2.0605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -2.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4594    3.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481   -1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723   -2.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163   -2.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -1.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678   -0.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 16  1  1  6  0  0  0
 17  4  1  0  0  0  0
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 18  5  1  0  0  0  0
 18 14  2  0  0  0  0
 19  8  1  0  0  0  0
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 20 10  1  0  0  0  0
 20 17  1  6  0  0  0
 21  9  1  0  0  0  0
 22  6  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  1  0  0  0  0
 24 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28  2  1  6  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 29  3  1  6  0  0  0
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 29 20  1  0  0  0  0
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 31 23  2  0  0  0  0
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 36 23  1  0  0  0  0
 37 16  1  0  0  0  0
 37 27  1  0  0  0  0
 19 38  1  6  0  0  0
 27 38  1  1  0  0  0
 16 39  1  1  0  0  0
 19 40  1  1  0  0  0
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 21 42  1  1  0  0  0
 22 43  1  6  0  0  0
 24 44  1  6  0  0  0
 25 45  1  1  0  0  0
 26 46  1  1  0  0  0
 27 47  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13307

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1

> <INCHI_KEY>
MYEJFUXQJGHEQK-ALRJYLEOSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.658

> <EXACT_MASS>
530.287968312

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.25788771805379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.303163803333332

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.272368886950634

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22389822822514

> <JCHEM_PKA_STRONGEST_BASIC>
0.2957971495471319

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
140.0543

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proscillaridin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13307

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Proscillaridin

> <SYNONYMS>
Proscillaridin

$$$$