Mrv0541 02231219352D          

 28 31  0  0  1  0            999 V2000
   21.3730  -13.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7720  -11.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374  -15.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5718  -13.8890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8573  -13.4766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2862  -13.4766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2862  -12.6517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1067  -13.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8573  -12.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5718  -12.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5850  -14.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0667  -13.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1001  -14.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8442  -15.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0667  -12.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3422  -13.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2862  -11.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5481  -13.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1130  -13.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5602  -13.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3285  -15.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3230  -11.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5533  -14.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1301  -11.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0284  -10.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1458  -14.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4290  -13.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3560  -14.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  1  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002726

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC(=O)\C(=C(/C)OC)[C@@]1(C)CC[C@]1([H])[C@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O3/c1-13(25-4)20-19(24)12-18-16-6-5-14-11-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h11,16-18H,5-10,12H2,1-4H3/b20-13-/t16-,17+,18-,21-,22-/m0/s1

> <INCHI_KEY>
WOVLRQSWILBDQL-IABMEBKLSA-N

> <FORMULA>
C22H30O3

> <MOLECULAR_WEIGHT>
342.4718

> <EXACT_MASS>
342.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.539011424137044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,10S,11S,14E,15S)-14-(1-methoxyethylidene)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,13-dione

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.463078583666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.821002778132108

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95529583864429

> <JCHEM_PKA_STRONGEST_BASIC>
-4.482497684517963

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
100.48159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-guggulsterone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002726

> <GENERIC_NAME>
Guggulsterone

> <SYNONYMS>
(8xi,9xi,14xi,17E)-20-methoxypregna-4,17-diene-3,16-dione; 20-Methoxy-4,17(20)E-pregnadiene-3,16-dione; 4,17(20)-pregnadiene-3,16-dione; Guggulsterone-m

$$$$