Mrv2104 08232116242D          

 24 28  0  0  1  0            999 V2000
    0.0794    1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    0.7379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8984    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    0.0227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4901   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -0.0133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3811    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.7369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6376    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2502   -0.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0261    0.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -1.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568   -0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10  6  1  1  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
  2 18  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 13 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001703

> <DATABASE_NAME>
phytohub

> <SMILES>
CO[C@]1(CO)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C=CC2=C(C=CO2)[C@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h6-8,10,14,16,18,22H,3-5,9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1

> <INCHI_KEY>
OHVRXOLZRGEGJQ-GVOJMRIRSA-N

> <FORMULA>
C21H28O3

> <MOLECULAR_WEIGHT>
328.452

> <EXACT_MASS>
328.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.3614228068342545e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.63355571900577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methanol

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.196840091333332

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.358205734399512

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7744782844910354

> <JCHEM_POLAR_SURFACE_AREA>
42.6

> <JCHEM_REFRACTIVITY>
94.26389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$