Mrv1652306192123033D          

 59 62  0  0  0  0            999 V2000
   -3.4760   -0.6601   -2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -0.6252   -1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -1.8566   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    0.4437   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6729    0.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1341    0.7556   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    1.9885   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    2.0708   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    0.8966   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    1.0086   -0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.3363   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -0.4086   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -1.5963    0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -2.7308   -0.3585 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1447   -3.9770   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -4.9494   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -6.1101   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -6.3011    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -7.4141    0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -5.3488    1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -5.5454    2.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -4.1941    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -2.8389    0.2111 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0950   -1.5803   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -1.5477   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    3.3891   -0.8460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8969    4.5485   -0.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4734    4.2946   -0.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4389    5.4238   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    4.2365   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    3.0826   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -0.7610   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    0.2481   -3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -1.5104   -3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -1.9936   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -1.8251    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -2.7401   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    1.2787   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -0.0860    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    1.6039    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    0.1171   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.5958   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -4.8059   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -6.8413   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -7.9777    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -6.4044    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -3.4647    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -3.6961   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -2.9305    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    3.4272   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    3.4897   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    4.6491    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    5.4837   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    6.4003   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    5.4623    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    5.2535   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    4.0940   -2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    5.1561   -2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    3.3908   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 24 25  2  0  0  0  0
 11 24  1  0  0  0  0
  9 10  1  0  0  0  0
 24 23  1  0  0  0  0
  6  5  1  0  0  0  0
 23 14  1  0  0  0  0
  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
 14 13  1  0  0  0  0
  7  6  2  0  0  0  0
 15 16  2  0  0  0  0
  8  9  2  0  0  0  0
 16 17  1  0  0  0  0
  8 26  1  0  0  0  0
  7 31  1  0  0  0  0
 31 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
  9 11  1  0  0  0  0
 28 29  1  1  0  0  0
 17 18  2  0  0  0  0
 28 30  1  0  0  0  0
 12  6  1  0  0  0  0
  4  2  2  3  0  0  0
 18 20  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  2  0  0  0  0
  2  3  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 15  1  0  0  0  0
 18 19  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 14 42  1  6  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 22 47  1  0  0  0  0
 10 41  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  4 38  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 21 46  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029426

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])[C@@]1([H])OC2=C(C(O[H])=C3C(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])=C2C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8,11,20,26-27,29H,7,9-10,12H2,1-4H3/t20-/m0/s1

> <INCHI_KEY>
LXBLJHYLZRJNSA-FQEVSTJZSA-N

> <FORMULA>
C25H28O6

> <MOLECULAR_WEIGHT>
424.493

> <EXACT_MASS>
424.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.582032054203324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-(3,4-dihydroxyphenyl)-9-hydroxy-13,13-dimethyl-2-(3-methylbut-2-en-1-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9-trien-7-one

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
5.587612648333334

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.40213674904386

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.761516699842153

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6299327936581

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
118.96340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-(3,4-dihydroxyphenyl)-9-hydroxy-13,13-dimethyl-2-(3-methylbut-2-en-1-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9-trien-7-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0029426

> <GENERIC_NAME>
dorsmanin J

$$$$