ITCMDBv1
IngredientID 26209

Mgl

C7H14O6

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Herb: 8Ingredient: 1Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26209
Core Entity Id
32322
Source Entity Count
1
Preferred Name
Mgl
Name En
Pubchem Id
2108
Smiles Canonical
COC1C(C(C(C(O1)CO)O)O)O
Molecular Formula
C7H14O6
Molecular Weight
194.1830
Inchikey
HOVAGTYPODGVJG-UHFFFAOYSA-N
Inchi
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3
Isomeric Smiles
COC1C(C(C(C(O1)CO)O)O)O
Cas Id
Ob Score
24.4619
Mol Logp
-2.5673
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.3860
Polar Surface Area
88.3800
Molecular Volume
149.8900
Alogp
-1.5260

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
1-o-methyl-alpha-d-cymadropyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o-methyl-alpha-d-cymadropyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-Methyl-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-methyl-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-methyl-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl D-galactoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl D-galactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl d-galactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl d-galactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mgl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mgl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mgl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
beta-Methyl-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-methyl-d-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鹿角菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU JIAO CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Furcate GIoiopeItis Frond
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-methoxy-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxytetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-D-Galactopyranose methyl glycoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-D-Galactopyranose methyl glycoside
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-D-Galactopyranoside, methyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-D-Galactopyranoside, methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-D-Glucopyranoside, methyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-D-Glucopyranoside, methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Methyl-D-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Methyl-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-d-Methylglucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
1-O-Methyl-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
1-O-Methyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-Methyl-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-methyl-beta-D-glucopyranose
Role
alias
Source
TCMBank
Preferred
No
Name
1-O-methyl-α-D-cymadropyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
27939-29-3
Role
alias
Source
TCMBank
Preferred
No
Name
30326-25-1
Role
alias
Source
TCMBank
Preferred
No
Name
66950_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
688007-20-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
688007-20-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7000-27-3
Role
alias
Source
TCMBank
Preferred
No
Name
709-50-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
709-50-2
Role
alias
Source
TCMBank
Preferred
No
Name
709-50-2
Role
alias
Source
HERB_v2
Preferred
No
Name
709-50-2 Methyl beta-d-glucopyranosi de
Role
alias
Source
TCMBank
Preferred
No
Name
75398-85-5
Role
alias
Source
TCMBank
Preferred
No
Name
7804AF
Role
alias
Source
TCMBank
Preferred
No
Name
97-30-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
97-30-3
Role
alias
Source
TCMBank
Preferred
No
Name
97-30-3
Role
alias
Source
HERB_v2
Preferred
No
Name
A-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9HNF
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-49843
Role
alias
Source
TCMBank
Preferred
No
Name
AK481297
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006343694
Role
alias
Source
TCMBank
Preferred
No
Name
BG01510468
Role
alias
Source
TCMBank
Preferred
No
Name
BIM8001
Role
alias
Source
TCMBank
Preferred
No
Name
C-30724
Role
alias
Source
TCMBank
Preferred
No
Name
CC-30725
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:320055
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL132186
Role
alias
Source
TCMBank
Preferred
No
Name
CM-1331
Role
alias
Source
TCMBank
Preferred
No
Name
DB-055468
Role
alias
Source
TCMBank
Preferred
No
Name
DB01642
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-909-9
Role
alias
Source
TCMBank
Preferred
No
Name
Epitope ID:149560
Role
alias
Source
TCMBank
Preferred
No
Name
FCH920155
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0628705
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0628867
Role
alias
Source
TCMBank
Preferred
No
Name
GC7084
Role
alias
Source
TCMBank
Preferred
No
Name
Glucopyranoside, .alpha.-D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucopyranoside, .alpha.-D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranoside, methyl, .beta.-D-
Role
alias
Source
TCMBank
Preferred
No
Name
HOVAGTYPODGVJG-XUUWZHRGSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
HT1198
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000007XU
Role
alias
Source
TCMBank
Preferred
No
Name
M0709
Role
alias
Source
TCMBank
Preferred
No
Name
M0779_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL ?-D-GLUCOSIDE
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006602
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00149442
Role
alias
Source
TCMBank
Preferred
No
Name
MGL
Role
alias
Source
TCMBank
Preferred
No
Name
Me-ss-Glc
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl .beta.-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl .beta.-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl .beta.-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl alpha-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl alpha-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl alpha-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl b-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl b-D-glucopyranoside hemihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl b-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl beta-D-glucopyranoside, >=99% (HPLC and GC)
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl beta-D-glucoside hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl beta-d-glucopyranoside hemihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl |A-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl--D-glucoside hemihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl-alpha-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl-alpha-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl-beta-D-glucopyranoside hemihydrate, >=99.0% (sum of enantiomers, HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 403457
Role
alias
Source
TCMBank
Preferred
No
Name
O1-Methyl-Glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
O1-Methyl-Glucose
Role
alias
Source
TCMBank
Preferred
No
Name
O1-Methyl-Glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL166332
Role
alias
Source
TCMBank
Preferred
No
Name
TL8006618
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-54L5T38NI8 component HOVAGTYPODGVJG-XUUWZHRGSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
W-200489
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04262103
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4262103
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AFC000308
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-D-Methylglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-Methylglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-MDG
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-MDG
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Methyl D-glucose ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Methyl D-glucose ether
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Methyl-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Methyl-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Methylglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Methylglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
b-methyl-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, methyl
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Methyl-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Methyl-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Methyl-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Methyl-D-glucoside hemihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Methylglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Methylglucoside
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Methylglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl -d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
methyl a-d-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl beta-(D)-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
methyl-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-o-methyl-alpha-d-cymadropyranosideBeta-Methyl-D-GlucosideMethyl D-galactoside鹿角菜LU JIAO CAIFurcate GIoiopeItis Frond(2R,3R,4S,5S,6R)-2-methoxy-6-methylol-tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxytetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol.beta.-D-Galactopyranose methyl glycoside.beta.-D-Galactopyranoside, methyl.beta.-D-Glucopyranoside, methyl.beta.-Methyl-D-galactopyranoside.beta.-d-Methylglucopyranoside1-O-Methyl-beta-D-glucopyranoside1-O-methyl-beta-D-glucopyranose1-O-methyl-α-D-cymadropyranoside2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol27939-29-330326-25-166950_FLUKA688007-20-77000-27-3709-50-2709-50-2 Methyl beta-d-glucopyranosi de75398-85-57804AF97-30-3A-D-glucopyranosideAC1L9HNFAJ-49843AK481297AKOS006343694BG01510468BIM8001C-30724CC-30725CHEBI:320055CHEMBL132186CM-1331DB-055468DB01642EINECS 211-909-9Epitope ID:149560FCH920155FT-0628705FT-0628867GC7084Glucopyranoside, .alpha.-D-Glucopyranoside, methyl, .beta.-D-HOVAGTYPODGVJG-XUUWZHRGSA-NHT1198KS-000007XUM0709M0779_SIGMAMETHYL ?-D-GLUCOSIDEMFCD00006602MFCD00149442Me-ss-GlcMethylMethyl .beta.-D-glucosideMethyl .beta.-galactosideMethyl alpha-D-glucopyranosideMethyl alpha-D-glucosideMethyl b-D-glucopyranosideMethyl b-D-glucopyranoside hemihydrateMethyl b-D-glucosideMethyl beta-D-glucopyranosideMethyl beta-D-glucopyranoside, >=99% (HPLC and GC)Methyl beta-D-glucosideMethyl beta-D-glucoside hydrateMethyl beta-d-glucopyranoside hemihydrateMethyl hexopyranosideMethyl |A-D-glucopyranosideMethyl--D-glucoside hemihydrateMethyl-alpha-D-glucopyranosideMethyl-beta-D-glucopyranosideMethyl-beta-D-glucopyranoside hemihydrate, >=99.0% (sum of enantiomers, HPLC)NSC 403457O1-Methyl-GlucoseSCHEMBL166332TL8006618UNII-54L5T38NI8 component HOVAGTYPODGVJG-XUUWZHRGSA-NW-200489ZINC04262103ZINC4262103ZX-AFC000308alpha-D-Methylglucosidealpha-MDGalpha-Methyl D-glucose etheralpha-Methyl-D-glucosidealpha-Methylglucosideb-methyl-D-glucosidebeta-D-Glucopyranoside, methylbeta-Methyl-D-glucoside hemihydratebeta-Methylglucosidemethyl -d-glucopyranosidemethyl a-d-glucopyranosidemethyl beta-(D)-glucopyranosidemethyl-D-glucoside

Cross References

Trusted external identifiers retained for this final record.

Cas
7000-27-3
Herb
HBIN002920HBIN018192HBIN035170HBIN035484
Npass
NPC264125NPC270176NPC299781NPC42503
Tcmid
14446144613162639253
Tcmsp
MOL001356
Sym Map
SMIT03794SMIT19366
Pub Chem
210844523864947
Tcmbank
TCMBANKIN043132TCMBANKIN056592TCMBANKIN061903
Drug Bank
DB01642
Etcm Ingredient
Methyl D-galactosidebeta-Methyl-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-17316D336560ITX-INGREDIENT-5596AD953DD9ITX-INGREDIENT-67D9FF163E29ITX-INGREDIENT-FCC988A77A05

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.50738
Jx
2.446142.47079
Jy
2.720892.72893
Bic
0.67758
Cic
1.19305
Phi
3.59887
Sic
0.67758
Log D
-1.526-2.105
Sc 0
13
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
-1.526-2.105
Chi 0
10.0081
Chi 1
6.11259
Chi 2
5.1497
In Ch I
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
Mol Wt
194.183
Pmi X
73.883189.7481
Energy
1.692.03
Sc 3 C
5
Sc 3 P
24
Smiles
COC1C(C(C(C(O1)CO)O)O)O[C@@]1([H])(O[H])[C@@]([H])(OC([H])([H])[H])O[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C1([H])O[H]
Zagreb
62
Chi 3 C
0.91068
Chi 3 P
4.80008
Chi V 0
7.19927.45313
Chi V 1
3.867233.94776
Chi V 2
2.816042.93297
Kappa 1
11.0769
Kappa 2
4.48148
Kappa 3
2.08333
Mol Log P
-2.567299999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
40.49340.674
Chi 3 Ch
0
Dipole X
-0.83458-1.64732
Dipole Y
-0.43197-2.4595
Dipole Z
-0.130740.70604
Iac Mean
1.47843
In Ch Ikey
HOVAGTYPODGVJG-UHFFFAOYSA-NHOVAGTYPODGVJG-XUUWZHRGSA-NHOVAGTYPODGVJG-ZFYZTMLRSA-N
Is Chiral
0
Ob Score
24.461889524.4618924.462
Suppress
0
Tcm Name
鹿角菜
Chi V 3 C
0.369310.40997
Chi V 3 P
1.990382.08075
Es Sum D O
0
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
23
Hbd Count
34
Iac Total
39.9177
Jurs Rasa
0.416950.51313
Jurs Rncg
0.175070.17753
Jurs Rncs
7.532828.40363
Jurs Rpcg
0.225120.24236
Jurs Rpcs
1.931722.66431
Jurs Rpsa
0.486860.58304
Jurs Sasa
332.308338.87
Jurs Tasa
141.293170.518
Jurs Tpsa
161.791197.577
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
47.755451.4997
Shadow Xz
27.391632.321
Shadow Yz
27.827529.0933
Shadow Nu
2.019212.33412
Tcm Name2
LU JIAO CAI
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5674.mol2/TCM_database/2003_3d_all/5684.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.948793.04323
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
27.9236.573
Es Sum Ss O
14.4379.647
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8384
Kappa 2 Am
4.31664
Kappa 3 Am
1.98433
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
1.2982.648
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-56.28478.72681
Jurs Dpsa 3
72.80886.4712
Jurs Fnsa 1
0.486860.58304
Jurs Fnsa 2
-1.06198-1.31054
Jurs Fnsa 3
-0.18274-0.22358
Jurs Fpsa 1
0.416950.51313
Jurs Fpsa 2
0.319790.42964
Jurs Fpsa 3
0.03160.03636
Jurs Pnsa 1
161.791197.577
Jurs Pnsa 2
-352.902-444.1
Jurs Pnsa 3
-60.7244-75.7614
Jurs Ppsa 1
141.293170.518
Jurs Ppsa 3
10.709812.0836
Jurs Wnsa 1
53.764466.9531
Jurs Wnsa 2
-117.272-150.492
Jurs Wnsa 3
-20.1792-25.6733
Jurs Wpsa 1
47.879956.6644
Jurs Wpsa 3
3.629234.01546
Num Pi Bonds
0
Tcm Name En
Furcate GIoiopeItis Frond
Admet Psa 2 D
101.12289.236
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
34
Es Count Ss O
23
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.440
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.84-5.914
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
34
Admet Alog P98
-1.526-2.105
Admet Ext Ppb
-19.8886-9.73813
Drug Likeness
0.386
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
12
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.606351.70172
Shadow Xyfrac
0.591560.60499
Shadow Xzfrac
0.729160.75108
Shadow Yzfrac
0.727710.75851
Strain Energy
3.713.73
Es Count Ss Ch2
01
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
194.079
Molecular Sasa
342.412344.182
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.198859.46065
Shadow Ylength
8.532879.25376
Shadow Zlength
3.964554.68529
Admet Bbb Level
4
Isomeric Smiles
COC1C(C(C(C(O1)CO)O)O)OCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular Savol
296.274297.448
Molecule Weight
194.21
Num Atom Classes
138
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.79773
Admet Solubility
1.0381.749
Canonical Smiles
COC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
Methyl alpha-D-glucopyranoside97-30-3Methyl-alpha-D-glucopyranosidealpha-MethylglucosideMethyl alpha-D-glucosidealpha-Methyl-D-glucosidealpha-Methyl D-glucose ether(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triolmethyl a-d-glucopyranosidealpha-MDG
Minimized Energy
-1.68-2.04
Molecular Weight
194.080
Molecular Volume
149.89154
Molecular Weight
194.18 g/mol194.182
Num Macro Chains
0
Molecular Formula
C7H14O6
Molecular Formula
C7H14O6
Molecular Formula
C7H14O6
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
141.248170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
04
Molecular Solubility
0.1280.459
Admet Ext Hepatotoxic
-3.233-9.66345
Admet Unknown Alog P98
0
Molecular Surface Area
198.35204.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
34
Num Pseudo Stereo Atoms
0
Admet Absorption Level
13
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
88.3899.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.410.498
Admet Ext Ppb Applicability#Md
11.127618.3795
Fda Maximum Daily Dose (Fdamdd)
0.0040.010
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
12.776412.8563
Admet Ext Ppb Applicability#Mdpvalue
00.420853
Molecular Fractional Polar Surface Area
0.4320.501
Admet Ext Hepatotoxic Applicability#Md
8.578838.62409
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0004270.000515
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.6465230.668227
Quantitative Estimate Of Drug Likeness（Qed）
0.3860.473