Mrv2104 06072104072D          

 24 28  0  0  1  0            999 V2000
    1.5709    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    0.4534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3898    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    0.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -0.2618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9815   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -0.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1103    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.4524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1462    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    0.4692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7588   -0.3858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5347   -0.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -0.6373    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  1  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  6  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>
PHUB000001

> <DATABASE_NAME>
phytohub

> <SMILES>
CO[C@]1(CO)C[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/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/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16+,18-,19+,20-,21-/m0/s1

> <INCHI_KEY>
BDVVNPOGDNWUOI-VVHJISIGSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002382257397954754

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.3201542879999995

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.358205957739798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.729103849493244

> <JCHEM_POLAR_SURFACE_AREA>
42.6

> <JCHEM_REFRACTIVITY>
93.3013

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$