Mrv2104 06072104352D          

 23 27  0  0  1  0            999 V2000
   20.7021  -12.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5429  -13.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8748  -16.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2911  -14.4149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5775  -14.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6871  -12.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2065  -13.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0046  -14.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1809  -13.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8887  -14.5255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4012  -13.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8951  -12.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3655  -15.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9441  -15.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1234  -14.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6874  -15.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9091  -13.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5686  -13.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4060  -14.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2378  -15.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4635  -15.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1209  -16.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2802  -16.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2 17  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  6  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002032

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]12CCC3=C(C=CO3)C1=CC[C@@]13CC(CCC21)[C@@](O)(CO)C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h4,6,9,13,17,21-22H,2-3,5,7-8,10-12H2,1H3/t13?,17?,18-,19+,20+/m1/s1

> <INCHI_KEY>
FBPQUOTVJDTLEJ-KDLSBZNDSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.425

> <EXACT_MASS>
314.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1250385442768957e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
35.661947435281334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-3,5(9),6-trien-17-ol

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.4101816363333324

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.309188180184758

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.684962819969776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7894379944364887

> <JCHEM_POLAR_SURFACE_AREA>
53.6

> <JCHEM_REFRACTIVITY>
89.4001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-3,5(9),6-trien-17-ol

> <JCHEM_VEBER_RULE>
0

$$$$