carnosol
  Mrv2104 10142214312D          

 24 27  0  0  1  0            999 V2000
    6.6450   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -0.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -0.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.8472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3494    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    1.5191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9956    2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203    2.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4769    1.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -0.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  1  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  6  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000008

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C1=CC2=C(C(O)=C1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=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/t13-,14-,20+/m0/s1

> <INCHI_KEY>
XUSYGBPHQBWGAD-PJSUUKDQSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006489477943346516

> <JCHEM_AVERAGE_POLARIZABILITY>
36.447805099017316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8S,10S)-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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.853185894259418

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18507529801697

> <JCHEM_PKA_STRONGEST_BASIC>
-6.051906167096007

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
91.42909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,10S)-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

$$$$