Tricyclodehydroisohumulone
  Mrv2104 06072104322D          

 28 30  0  0  1  0            999 V2000
    4.7977   -2.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043   -2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    0.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -0.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7246   -0.3306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5983    0.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9099    0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686   -1.2746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3296    0.8516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3501   -1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656   -0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    1.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  1  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  1  0  0  0
 11 13  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  6  0  0  0
 17 12  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001707

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(C[C@]23C(=O)C(C(=O)CC(C)C)=C(O)[C@@]2(O)C(=O)C[C@]3([H])C1(C)C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/t12-,14-,20+,21+/m1/s1

> <INCHI_KEY>
FZQFCXBBPNGZEI-QZHPCCELSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.45

> <EXACT_MASS>
360.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000170319722095

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54877508105544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5R,8R,10R)-4,5-dihydroxy-9,9-dimethyl-3-(3-methylbutanoyl)-10-(prop-1-en-2-yl)tricyclo[6.3.0.0^{1,5}]undec-3-ene-2,6-dione

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
3.0975777639999986

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.762076038161926

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.419724267237632

> <JCHEM_PKA_STRONGEST_BASIC>
-4.426063314672024

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
98.21689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,8R,10R)-4,5-dihydroxy-9,9-dimethyl-3-(3-methylbutanoyl)-10-(prop-1-en-2-yl)tricyclo[6.3.0.0^{1,5}]undec-3-ene-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$