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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39756
- Core Entity Id
- 76293
- Source Entity Count
- 1
- Preferred Name
- 1-o-methyl-d-xyloside
- Name En
- Pubchem Id
- 11768891
- Smiles Canonical
- COC1C(C(C(CO1)O)O)O
- Molecular Formula
- C6H12O5
- Molecular Weight
- 164.1570
- Inchikey
- ZBDGHWFPLXXWRD-JGWLITMVSA-N
- Inchi
- InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1
- Isomeric Smiles
- CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9282
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4200
- Polar Surface Area
- 79.1500
- Molecular Volume
- 129.3100
- Alogp
- -1.5950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-o-methyl-d-xyloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-o-methyl-d-xyloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-o-methyl-d-xyloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5R)-2-methoxyoxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R)-2-methoxyoxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-D-Xylopyranoside, methyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-D-Xylopyranoside, methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
612-05-5
Role
alias
Source
HERB_v2
Preferred
No
Name
612-05-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00047532
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00047532
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl beta-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl beta-D-xyloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl beta-D-xyloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl |A-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl-beta-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl xyloside
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl xyloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl-D-xyloside
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
Aliases
Additional names normalized into the restored final schema.
(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triol(2R,3R,4S,5R)-2-methoxyoxane-3,4,5-triol.beta.-D-Xylopyranoside, methyl612-05-5A-D-xylopyranosideMFCD00047532MethylMethyl beta-D-xylopyranosideMethyl beta-D-xylosideMethyl |A-D-xylopyranosideMethyl-beta-D-xylopyranosidemethyl xylosideMethyl-D-xyloside鹿角菜LU JIAO CAIFurcate GIoiopeItis Frond
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002922
Npass
NPC136416
Tcmid
14809
Pub Chem
11768891
Tcmbank
TCMBANKIN045367TCMBANKIN009243
Etcm Ingredient
Methyl-D-xyloside
Itcmdb Generated
ITX-INGREDIENT-E4B1661E8646ITX-INGREDIENT-F34F52BA6F28
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
2.33208
Jy
2.57653
Bic
0.76993
Cic
0.79589
Phi
2.80093
Sic
0.76993
Log D
-1.595
Sc 0
11
Sc 1
11
Sc 2
15
Alog P
-1.595
Chi 0
8.43072
Chi 1
5.1639
Chi 2
4.44119
In Ch I
InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1
Mol Wt
164.157
Pmi X
42.0493
Energy
2.09
Sc 3 C
4
Sc 3 P
19
Smiles
COC1C(C(C(CO1)O)O)O
Zagreb
52
Chi 3 C
0.78726
Chi 3 P
3.98765
Chi V 0
6.17464
Chi V 1
3.35117
Chi V 2
2.48595
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
1.77285
Mol Log P
-1.9282
Sc 3 Ch
0
Alog P Mr
34.712
Chi 3 Ch
0
Dipole X
-1.1381
Dipole Y
-2.41368
Dipole Z
-0.41216
Iac Mean
1.47404
In Ch Ikey
ZBDGHWFPLXXWRD-JGWLITMVSA-N
Is Chiral
0
Tcm Name
鹿角菜
Chi V 3 C
0.33309
Chi V 3 P
1.68654
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
2
Hbd Count
3
Iac Total
33.9029
Jurs Rasa
0.4647
Jurs Rncg
0.20848
Jurs Rncs
9.60548
Jurs Rpcg
0.28306
Jurs Rpcs
2.32449
Jurs Rpsa
0.53529
Jurs Sasa
301.447
Jurs Tasa
140.085
Jurs Tpsa
161.362
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
43.501
Shadow Xz
28.2771
Shadow Yz
21.1549
Shadow Nu
2.41243
Tcm Name2
LU JIAO CAI
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2007_3d_all/14817.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.70017
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
27.206
Es Sum Ss O
9.518
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.89259
Kappa 2 Am
3.46471
Kappa 3 Am
1.68694
Num Hdonors
3
Num Chains
4
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
1.359
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-21.2769
Jurs Dpsa 3
71.722
Jurs Fnsa 1
0.53529
Jurs Fnsa 2
-0.99582
Jurs Fnsa 3
-0.20312
Jurs Fpsa 1
0.4647
Jurs Fpsa 2
0.30443
Jurs Fpsa 3
0.03481
Jurs Pnsa 1
161.362
Jurs Pnsa 2
-300.187
Jurs Pnsa 3
-61.228
Jurs Ppsa 1
140.085
Jurs Ppsa 3
10.494
Jurs Wnsa 1
48.6422
Jurs Wnsa 2
-90.4906
Jurs Wnsa 3
-18.457
Jurs Wpsa 1
42.2283
Jurs Wpsa 3
3.16337
Num Pi Bonds
0
Tcm Name En
Furcate GIoiopeItis Frond
Admet Psa 2 D
80.306
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.018
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.235
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
-1.595
Admet Ext Ppb
-8.63137
Drug Likeness
0.42
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
1
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.55851
Shadow Xyfrac
0.63006
Shadow Xzfrac
0.7552
Shadow Yzfrac
0.73918
Strain Energy
3.2
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
164.068
Molecular Sasa
312.405
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.50411
Shadow Ylength
7.2644
Shadow Zlength
3.93963
Admet Bbb Level
4
Isomeric Smiles
CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
Molecular Savol
270.493
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.75747
Admet Solubility
1.407
Canonical Smiles
COC1C(C(C(CO1)O)O)O
Herb Alias Names
612-05-5Methyl beta-D-xylopyranosideMethyl-beta-D-xylopyranosidemethyl xylosideMethyl beta-D-xyloside(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triol(2R,3R,4S,5R)-2-methoxyoxane-3,4,5-triol.beta.-D-Xylopyranoside, methylMFCD00047532Methyl |A-D-xylopyranoside
Minimized Energy
-1.11
Molecular Weight
164.070
Molecular Volume
129.31
Molecular Weight
164.156
Num Macro Chains
0
Molecular Formula
C6H12O5
Molecular Formula
C6H12O5
Molecular Formula
C6H12O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
135.217
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
0.433
Admet Ext Hepatotoxic
-4.70578
Admet Unknown Alog P98
0
Molecular Surface Area
170
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
79.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.432
Admet Ext Ppb Applicability#Md
18.8863
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3926
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.465
Admet Ext Hepatotoxic Applicability#Md
8.81822
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00124
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.549557
Quantitative Estimate Of Drug Likeness（Qed）
0.420