Nuatigenin
  Mrv2104 06072104182D          
  Marvin  12110615452D          
 36 41  0  0  1  0            999 V2000
   10.0398   -7.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -8.2432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0398   -8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7658   -8.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4589   -8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519   -8.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519   -7.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4589   -7.0222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7658   -7.4182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4589   -6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519   -5.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8449   -5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7658   -6.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519   -6.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4589   -7.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   -8.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8449   -6.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6295   -7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -6.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8449   -7.0222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8449   -7.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6295   -5.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8990   -5.5298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7241   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790   -4.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441   -4.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7282   -3.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3116   -4.2603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8949   -3.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8949   -2.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1144   -6.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6978   -7.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812   -4.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1144   -5.2748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9009   -4.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  1  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
  9  8  1  0  0  0  0
  8 15  1  1  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 16  1  6  0  0  0
 10 14  1  1  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 13  1  1  0  0  0
 21 19  1  0  0  0  0
 18 21  1  0  0  0  0
 23 18  1  0  0  0  0
 19 32  1  0  0  0  0
 35 23  1  0  0  0  0
 23 32  1  0  0  0  0
 32 20  1  0  0  0  0
 35 24  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  6  0  0  0
 23 34  1  6  0  0  0
 24 27  1  6  0  0  0
 24 25  1  1  0  0  0
 29 27  1  0  0  0  0
 29 26  1  0  0  0  0
 25 26  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  6  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000015

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
NELZMZLNTYWIPD-MLBSDYKWSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.864728944296021e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
51.45945620846557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.7680056889999998

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.204289505503816

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.369273629173774

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3963371594677016

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
121.79399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol

> <JCHEM_VEBER_RULE>
0

$$$$