Mrv0541 08291401022D          

 31 34  0  0  1  0            999 V2000
    3.4392    2.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    2.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9181   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.9861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4725    1.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7172    1.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7271    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    2.5649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5207    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6501    1.5883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9569    1.9627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5323   -1.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    0.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    3.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    2.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    3.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    0.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    0.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    2.7521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  1  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22 15  2  0  0  0  0
 16 23  1  6  0  0  0
 18 24  1  6  0  0  0
 19 25  1  1  0  0  0
 20 26  1  1  0  0  0
 10 27  1  6  0  0  0
 12 28  1  6  0  0  0
 13 29  1  1  0  0  0
 14 30  1  1  0  0  0
 16 31  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4069

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(O)[C@@]1(O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1

> <INCHI_KEY>
QGVLYPPODPLXMB-UBTYZVCOSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.4327

> <EXACT_MASS>
364.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.926065384048776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-5-one

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.7808827443333325

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.231045563777506

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.482950616293962

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7316134685030455

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
95.77739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phorbol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4069

> <NAME>
Phorbol

> <CAS>
17673-25-5

> <SYNONYMS>
4,9,12beta,13,20-Pentahydroxy-1,6-tigliadien-3-on; 4,9,12beta,13,20-Pentahydroxytiglia-1,6-dien-3-one

> <TYPES>
Organic Compound; Ester; Plant Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$