Np mrd loader

Showing NP-Card for glaucaside C (NP0040661)

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Record Information
Version2.0
Created at2021-06-20 22:45:49 UTC
Updated at2021-06-30 00:14:42 UTC
NP-MRD IDNP0040661
Secondary Accession NumbersNone
Natural Product Identification
Common Nameglaucaside C
Provided ByJEOL DatabaseJEOL Logo
Description glaucaside C is found in Atriplex glauca L. var. ifiniensis. glaucaside C was first documented in 2011 (Jabrane, A., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0040661 (glaucaside C)


  Mrv1652306212100453D          

124131  0  0  0  0            999 V2000
    2.3014    6.9360   -5.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    6.5349   -5.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3669    6.3740   -6.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    7.6609   -4.5115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4622    7.2818   -4.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5585    5.9697   -3.4227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9513    5.3427   -3.4501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7319    3.9160   -3.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    3.6378   -3.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1295    2.3265   -4.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.1459   -3.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0093   -2.8814   -1.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3893   -2.8423    0.0028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3625   -4.1493    0.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -5.1029    0.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6097   -5.7387   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -6.7002   -1.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6522   -7.2216   -2.9340 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3718   -6.1315   -3.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0040661 (glaucaside C)

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
    2.3014    6.9360   -5.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    6.5349   -5.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3669    6.3740   -6.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    7.6609   -4.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    7.2818   -4.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    5.9697   -3.4227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9513    5.3427   -3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    3.9160   -3.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    3.6378   -3.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1295    2.3265   -4.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.1459   -3.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.9690   -1.9800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9886   -0.4865   -1.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4457   -0.9278   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0040661 (glaucaside C)


  Mrv1652306212100453D          

124131  0  0  0  0            999 V2000
    2.3014    6.9360   -5.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    6.5349   -5.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3669    6.3740   -6.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    7.6609   -4.5115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4622    7.2818   -4.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5585    5.9697   -3.4227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9513    5.3427   -3.4501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7319    3.9160   -3.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    3.6378   -3.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1295    2.3265   -4.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.1459   -3.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.9690   -1.9800 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8402   -5.2636    3.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3086   -4.0115    3.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -3.6668    5.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2147   -2.2781    5.5303 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0219   -4.7215    6.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3275   -4.4839    7.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7557   -7.6790    3.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.8834    0.8416 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1478   -1.7783    2.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3956    2.1655   -1.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9530    2.1107   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    3.5435   -1.8462 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7583    3.5265   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    4.8246   -1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0801    6.1092   -1.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7932    7.1550   -1.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    4.8601   -4.1533 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6615    5.1935   -4.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4550    7.8770   -5.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    7.0732   -4.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    6.1674   -5.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    5.5763   -7.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    7.2982   -7.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    6.1324   -6.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    7.9405   -3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    8.5649   -5.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    7.1862   -5.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    8.1020   -3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    5.6681   -2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    5.5209   -4.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    2.3435   -5.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    0.2720   -4.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    1.0773   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -0.6552   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -0.4997   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -2.0082   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -1.0954   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -1.6286   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -3.4578   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286   -3.4286   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -2.4676    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -4.5790   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328   -6.1688   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -7.9713   -3.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -7.6515   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -5.4861   -3.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -8.5247   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -9.1498    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -6.8763    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -8.0299    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -6.5711    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -5.1968    3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -3.5969    4.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -1.5327    4.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -2.2639    5.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -0.9462    6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -4.7283    6.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -3.5147    7.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -6.1841    5.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -6.7776    7.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -6.4751    4.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -8.2612    4.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806   -3.3574    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405   -1.7932    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -2.9041    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -1.2240    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -2.7707    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -1.7002    3.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -0.1457    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1402    2.9980   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    3.0531   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    4.5287   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    4.9377   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    4.7623   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    6.3893   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2531    4.7589   -5.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    4.3753   -4.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    5.2991   -3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])[C@]67OC([H])([H])[C@@]8(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]68[H])[C@@]([H])(O[H])C([H])([H])[C@@]7(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O14/c1-36(2)13-14-41-20-52-42(25(41)15-36)12-8-24-37(3)10-9-27(38(4,19-45)23(37)7-11-39(24,5)40(42,6)16-26(41)46)55-35-33(31(50)29(48)22(18-44)54-35)56-34-32(51)30(49)28(47)21(17-43)53-34/h8,12,21-35,43-51H,7,9-11,13-20H2,1-6H3/t21-,22-,23-,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1

> <INCHI_KEY>
LEKUNGHTKCLBBU-PJTFWJNUSA-N

> <FORMULA>
C42H68O14

> <MOLECULAR_WEIGHT>
796.992

> <EXACT_MASS>
796.46090687

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.51556557306527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-{[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.3490389846666679

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.696461884084382

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.088495406050328

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976070273528645

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999997

> <JCHEM_REFRACTIVITY>
199.8524000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-{[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0040661 (glaucaside C)

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
    2.3014    6.9360   -5.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    6.5349   -5.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3669    6.3740   -6.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    7.6609   -4.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    7.2818   -4.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    5.9697   -3.4227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9513    5.3427   -3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    3.9160   -3.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    3.6378   -3.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1295    2.3265   -4.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.1459   -3.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.9690   -1.9800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9886   -0.4865   -1.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4457   -0.9278   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -1.4974   -2.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -2.8814   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -2.8423    0.0028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3625   -4.1493    0.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -5.1029    0.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6097   -5.7387   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -6.7002   -1.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6522   -7.2216   -2.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -6.1315   -3.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -7.8290   -0.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7047   -8.6022   -0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -7.2589    0.4763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6929   -8.3605    1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -6.1350    1.1121 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4991   -5.4968    2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -5.2636    3.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3086   -4.0115    3.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0040661 (glaucaside C)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.301   6.936  -5.211  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.813   6.535  -5.203  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.367   6.374  -6.670  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.004   7.661  -4.511  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.462   7.282  -4.213  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.559   5.970  -3.423  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.951   5.343  -3.450  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.732   3.916  -3.352  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.291   3.638  -3.355  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.129   2.326  -4.082  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.881   1.146  -3.486  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.717   0.969  -1.980  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.989  -0.487  -1.398  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.446  -0.928  -1.665  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.048  -1.497  -2.119  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.009  -2.881  -1.480  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.389  -2.842   0.003  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.363  -4.149   0.607  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.266  -5.103   0.031  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.610  -5.739  -1.063  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.444  -6.700  -1.732  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.652  -7.222  -2.934  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.372  -6.131  -3.817  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.848  -7.829  -0.782  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.705  -8.602  -0.389  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.505  -7.259   0.476  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.693  -8.361   1.385  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.665  -6.135   1.112  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.499  -5.497   2.105  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.840  -5.264   3.352  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.309  -4.011   3.867  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.705  -3.667   5.121  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.215  -2.278   5.530  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.699  -1.903   6.806  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.022  -4.721   6.197  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.327  -4.484   7.427  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.604  -6.104   5.697  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.024  -7.120   6.622  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.212  -6.396   4.329  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.756  -7.679   3.867  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.532  -1.883   0.842  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.928  -2.510   1.047  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.148  -1.778   2.246  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.642  -1.154   3.250  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.575  -0.471   0.128  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.314   0.640   0.905  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.070   2.038   0.316  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.396   2.166  -1.195  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.953   2.111  -1.296  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.806   3.543  -1.846  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.758   3.527  -1.764  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.273   4.825  -1.102  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.080   6.109  -1.943  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.793   7.155  -1.281  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.802   4.860  -4.153  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.662   5.194  -4.427  0.00  0.00           C+0
HETATM   57  H   UNK     0       2.455   7.877  -5.752  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.682   7.073  -4.193  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.915   6.167  -5.695  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.932   5.576  -7.166  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.538   7.298  -7.234  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.695   6.132  -6.765  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.484   7.941  -3.569  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.006   8.565  -5.134  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.000   7.186  -5.165  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.956   8.102  -3.681  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.608   5.668  -2.638  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.474   5.521  -4.396  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.269   2.344  -5.161  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.783   0.272  -4.123  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.368   1.077  -1.834  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.126  -0.655  -0.857  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.836  -0.500  -2.593  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.544  -2.008  -1.794  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.974  -1.095  -2.143  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.350  -1.629  -3.164  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.757  -3.458  -2.036  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.929  -3.429  -1.620  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.420  -2.468   0.078  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.166  -4.579  -0.320  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.333  -6.169  -2.097  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.222  -7.971  -3.491  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.309  -7.652  -2.636  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.116  -5.486  -3.270  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.532  -8.525  -1.281  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.020  -9.150   0.361  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.504  -6.876   0.236  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.524  -8.030   2.296  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.771  -6.571   1.576  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.755  -5.197   3.204  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.616  -3.597   4.999  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.911  -1.533   4.788  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.309  -2.264   5.577  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.870  -0.946   6.899  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.095  -4.728   6.426  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.382  -3.515   7.591  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.511  -6.184   5.651  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.763  -6.778   7.503  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.303  -6.475   4.412  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.825  -8.261   4.655  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.881  -3.357   1.741  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.640  -1.793   1.467  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.356  -2.904   0.125  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.090  -1.224   2.175  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.390  -2.771   2.629  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.434  -1.700   3.390  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.479  -0.146   0.131  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.950   0.695   1.933  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.383   0.427   0.979  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.027   2.287   0.524  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.661   2.765   0.888  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.420   3.059  -1.020  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.399   1.388  -0.613  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.307   1.839  -2.294  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.140   2.998  -0.889  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.216   3.053  -2.638  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.182   4.529  -1.665  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.736   4.938  -0.151  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.324   4.762  -0.805  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.023   6.389  -1.910  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.399   8.003  -1.550  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.253   4.759  -5.155  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.130   4.375  -4.988  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.228   5.299  -3.504  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    4   56    1    3                                             
CONECT    3    2   60   61   62                                             
CONECT    4    5    2   63   64                                             
CONECT    5    6    4   65   66                                             
CONECT    6    5    7   53   55                                             
CONECT    7    6    8   67   68                                             
CONECT    8    9    7                                                       
CONECT    9    8   10   50   55                                             
CONECT   10    9   11   69                                                  
CONECT   11   12   10   70                                                  
CONECT   12   13   48   71   11                                             
CONECT   13   15   45   14   12                                             
CONECT   14   13   72   73   74                                             
CONECT   15   13   16   75   76                                             
CONECT   16   17   15   77   78                                             
CONECT   17   41   18   16   79                                             
CONECT   18   17   19                                                       
CONECT   19   20   28   18   80                                             
CONECT   20   21   19                                                       
CONECT   21   24   20   22   81                                             
CONECT   22   21   23   82   83                                             
CONECT   23   22   84                                                       
CONECT   24   21   25   26   85                                             
CONECT   25   24   86                                                       
CONECT   26   27   28   24   87                                             
CONECT   27   26   88                                                       
CONECT   28   29   19   26   89                                             
CONECT   29   28   30                                                       
CONECT   30   39   31   29   90                                             
CONECT   31   32   30                                                       
CONECT   32   35   31   33   91                                             
CONECT   33   34   32   92   93                                             
CONECT   34   33   94                                                       
CONECT   35   37   32   36   95                                             
CONECT   36   35   96                                                       
CONECT   37   39   35   38   97                                             
CONECT   38   37   98                                                       
CONECT   39   30   37   40   99                                             
CONECT   40   39  100                                                       
CONECT   41   17   45   43   42                                             
CONECT   42   41  101  102  103                                             
CONECT   43   41   44  104  105                                             
CONECT   44   43  106                                                       
CONECT   45   41   13   46  107                                             
CONECT   46   45   47  108  109                                             
CONECT   47   46   48  110  111                                             
CONECT   48   49   47   12   50                                             
CONECT   49   48  112  113  114                                             
CONECT   50   51   48    9   52                                             
CONECT   51   50  115  116  117                                             
CONECT   52   50   53  118  119                                             
CONECT   53   54   52    6  120                                             
CONECT   54   53  121                                                       
CONECT   55   56  122    9    6                                             
CONECT   56    2   55  123  124                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   19                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   30                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  262    0
END
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3D PDB for NP0040661 (glaucaside C)

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SMILES for NP0040661 (glaucaside C)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])[C@]67OC([H])([H])[C@@]8(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]68[H])[C@@]([H])(O[H])C([H])([H])[C@@]7(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0040661 (glaucaside C)
InChI=1S/C42H68O14/c1-36(2)13-14-41-20-52-42(25(41)15-36)12-8-24-37(3)10-9-27(38(4,19-45)23(37)7-11-39(24,5)40(42,6)16-26(41)46)55-35-33(31(50)29(48)22(18-44)54-35)56-34-32(51)30(49)28(47)21(17-43)53-34/h8,12,21-35,43-51H,7,9-11,13-20H2,1-6H3/t21-,22-,23-,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H68O14
Average Mass796.9920 Da
Monoisotopic Mass796.46091 Da
IUPAC Name(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-{[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-{[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])[C@]67OC([H])([H])[C@@]8(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]68[H])[C@@]([H])(O[H])C([H])([H])[C@@]7(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C42H68O14/c1-36(2)13-14-41-20-52-42(25(41)15-36)12-8-24-37(3)10-9-27(38(4,19-45)23(37)7-11-39(24,5)40(42,6)16-26(41)46)55-35-33(31(50)29(48)22(18-44)54-35)56-34-32(51)30(49)28(47)21(17-43)53-34/h8,12,21-35,43-51H,7,9-11,13-20H2,1-6H3/t21-,22-,23-,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
InChI KeyLEKUNGHTKCLBBU-PJTFWJNUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Atriplex glauca L. var. ifiniensisJEOL database
    • Jabrane, A., et al, Magn. Reson. Chem. 49, 83 (2011)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.28ALOGPS
logP0.35ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.09ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area228.22 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity199.85 m³·mol⁻¹ChemAxon
Polarizability87.52 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Jabrane, A., et al. (2011). Jabrane, A., et al, Magn. Reson. Chem. 49, 83 (2011). Mag. Reson. Chem..