Mrv0541 02241208102D          

 23 26  0  0  0  0            999 V2000
    1.1962   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    2.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  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 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036712

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-16,22-23H,5-6,9-11H2,1-4H3

> <INCHI_KEY>
RFHATUKAQMWSEN-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.32350117909892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,12-dihydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-7-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.4897030903333333

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.139997393631422

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.974919256678682

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7820106875151612

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.40709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,12-dihydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-7-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0036712

> <GENERIC_NAME>
Yucalexin B20

> <SYNONYMS>
Ent-3b,12a-Dihydroxy-15-beyeren-2-one; Yucalexin B20

$$$$