Mrv1652305221920282D          

 24 27  0  0  0  0            999 V2000
    6.9229    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679   -0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    1.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    1.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    0.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -0.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  6  1  0  0  0  0
 19 14  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 13  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014814

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1CC2OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3

> <INCHI_KEY>
XUSYGBPHQBWGAD-UHFFFAOYSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.418

> <EXACT_MASS>
330.18310932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.864865338057164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.575294142333332

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.853185894259425

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18507529801697

> <JCHEM_PKA_STRONGEST_BASIC>
-6.051906167096008

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
91.4291

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014814

> <GENERIC_NAME>
Carnosol

$$$$