Mrv2104 06072104182D          

 54 59  0  0  1  0            999 V2000
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    6.6537    0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -2.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3773   -0.2412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6608    0.1677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9122   -0.2542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9099   -1.1135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3571    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3949   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    1.5328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1437    0.0640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5338    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562   -1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0919    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1404   -1.5708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3830    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6322    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655   -0.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3630   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477   -2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.2133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2140   -1.4554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5022   -1.0382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0876    0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9157   -1.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1063    2.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -1.0477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6428   -1.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101   -2.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -2.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0343   -3.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -2.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056   -3.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941   -2.6929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7797   -2.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -2.6929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0652   -3.5179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7797   -3.9304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4941   -3.5179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3507   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -2.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797   -4.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -3.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -3.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -2.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19  2  1  1  0  0  0
  3 21  2  0  0  0  0
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  2 23  1  1  0  0  0
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M  END
> <DATABASE_ID>
PHUB000002

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12C[C@@]3(CC[C@]4([H])[C@@H](C[C@H](C[C@@]4(C)[C@]3([H])CC1)OC1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1OC(=O)CC(C)C)C(O)=O)[C@@H](O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O15/c1-15(2)9-24(39)50-30-29(51-33-28(43)27(42)25(40)21(13-37)48-33)26(41)22(14-38)49-34(30)47-18-10-19(32(45)46)20-7-8-36-11-17(16(3)31(36)44)5-6-23(36)35(20,4)12-18/h15,17-23,25-31,33-34,37-38,40-44H,3,5-14H2,1-2,4H3,(H,45,46)/t17-,18-,19-,20-,21-,22-,23+,25-,26-,27+,28-,29+,30-,31+,33+,34?,35-,36-/m1/s1

> <INCHI_KEY>
DOYDQNQLCHBFDK-KSEREDHQSA-N

> <FORMULA>
C36H56O15

> <MOLECULAR_WEIGHT>
728.829

> <EXACT_MASS>
728.361921103

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989045315199443

> <JCHEM_AVERAGE_POLARIZABILITY>
75.87981266270646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-{[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.12177205566666624

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.148802699639031

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.043988347402118

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7380456232170344

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999994

> <JCHEM_REFRACTIVITY>
173.6482

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-{[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$