Mrv2104 03092213022D          

 35 38  0  0  1  0            999 V2000
    1.4106    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    3.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    1.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7650   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    2.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    0.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2430   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    1.5844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4348    2.2294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3901    2.2294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6399    2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    4.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -4.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    3.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    0.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    2.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845    1.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    1.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    2.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    2.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    1.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  6  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  6  0  0  0
 18  8  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
 12 23  1  0  0  0  0
 24 10  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 18  2  0  0  0  0
 28 23  2  0  0  0  0
 17 29  1  0  0  0  0
 29 18  1  0  0  0  0
 22 30  1  0  0  0  0
 30 23  1  0  0  0  0
 12 31  1  1  0  0  0
 17 32  1  1  0  0  0
 20 33  1  6  0  0  0
 21 34  1  6  0  0  0
 22 35  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002316

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(C)C(=O)O[C@]2([H])[C@@]3([H])C(CO)=CC(=O)C3=C(C)C[C@]([H])(OC(=O)CC3=CC=C(O)C=C3)[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1

> <INCHI_KEY>
ICJJPTZLMALYBH-ZUQDHHQASA-N

> <FORMULA>
C23H24O7

> <MOLECULAR_WEIGHT>
412.438

> <EXACT_MASS>
412.152203113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0017325588605316528

> <JCHEM_AVERAGE_POLARIZABILITY>
42.557918087197244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.812504084333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.945009731581083

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496422208076886

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7605588287085547

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
107.91599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11β,13-dihydrolactucopicrin

> <JCHEM_VEBER_RULE>
0

$$$$