Mrv2104 08242114052D          

 30 33  0  0  1  0            999 V2000
   -3.6383    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    0.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4949    1.1053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4948    1.9303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2092   -0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    3.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    2.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -0.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -0.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -0.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    2.3428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  7 10  1  1  0  0  0
  8 13  1  0  0  0  0
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 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
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  9 15  1  6  0  0  0
 15 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
  9 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 14  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002037

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]O[C@H]1[C@]2([H])OC(=O)[C@@]3(CCCC(C)(C)[C@]13[H])C1=C(O[H])C(O[H])=C(CC21)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h9,11,15-17,21-23H,5-8H2,1-4H3/t11?,15-,16+,17-,20-/m0/s1

> <INCHI_KEY>
IIVYBNOCPTUYEX-ISRXXPTPSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013430823407446418

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5089992587221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4-dien-15-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.9696277130000004

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.769426691110267

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.866117720654863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3038534959507735

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
94.38359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8R,9R,10S)-3,4,9-trihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4-dien-15-one

> <JCHEM_VEBER_RULE>
0

$$$$