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Experiment: 3Herb: 12Ingredient: 1Reference: 9Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19905
- Core Entity Id
- 25304
- Source Entity Count
- 1
- Preferred Name
- Gastrodin
- Name En
- Pubchem Id
- 115067
- Smiles Canonical
- C1=CC(=CC=C1CO)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C13H18O7
- Molecular Weight
- 286.2800
- Inchikey
- PUQSUZTXKPLAPR-UJPOAAIJSA-N
- Inchi
- InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- 62499-27-8
- Ob Score
- 8.1899
- Mol Logp
- -1.6424
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4500
- Polar Surface Area
- 119.6100
- Molecular Volume
- 218.8300
- Alogp
- -0.9470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gastrodin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gastrodin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gastrodin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gastrodin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gastrodin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-GASTRODIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-GASTRODIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-methylol-6-(4-methylolphenoxy)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(Hydroxymethyl)phenyl beta-D-Glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(Hydroxymethyl)phenyl beta-D-Glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
5YS9U2W3RQ
Role
alias
Source
HERB_v2
Preferred
No
Name
5YS9U2W3RQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
62499-27-8
Role
alias
Source
HERB_v2
Preferred
No
Name
62499-27-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
62499-27-8
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1038
Role
alias
Source
TCMBank
Preferred
No
Name
Gastrodin Hemihydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Gastrodin Hemihydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gastrodine
Role
alias
Source
TCMBank
Preferred
No
Name
Gastrodine
Role
alias
Source
HERB_v2
Preferred
No
Name
Gastrodine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5YS9U2W3RQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5YS9U2W3RQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC03881790
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
gastrodin
Role
alias
Source
TCMBank
Preferred
No
Name
4-(beta-D-glucopyranosyloxy) benzyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.息风止痉药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
extinguish wind to arrest convulsions
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
珊瑚兰;兰屿白芨;天麻;莳萝子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN HU LAN;LAN YU BAI JI;TIAN MA;SHI LUO ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Faber Galeola;Taiwan Bletilla*;Tall Gastrodia;Dill Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-GASTRODIN(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-methylol-6-(4-methylolphenoxy)tetrahydropyran-3,4,5-triol4-(Hydroxymethyl)phenyl beta-D-Glucopyranoside5YS9U2W3RQ62499-27-8BB_NC-1038Gastrodin HemihydrateGastrodineUNII-5YS9U2W3RQZINC03881790beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl4-(beta-D-glucopyranosyloxy) benzyl alcohol天麻Gastrodia elata12.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal2.息风止痉药(8-8)extinguish wind to arrest convulsions珊瑚兰;兰屿白芨;天麻;莳萝子SHAN HU LAN;LAN YU BAI JI;TIAN MA;SHI LUO ZIFaber Galeola;Taiwan Bletilla*;Tall Gastrodia;Dill Fruit
Cross References
Trusted external identifiers retained for this final record.
Cas
62499-27-8
Hit
C0643
Herb
HBIN027384
Npass
NPC269242
Tcmid
8236
Tcmsp
MOL007986
Sym Map
SMIT09325
Tcm Id
226954151
Pub Chem
115067
Tcmbank
TCMBANKIN040030TCMBANKIN031464TCMBANKIN050841
Etcm Ingredient
Gastrodin4-(beta-D-glucopyranosyloxy) benzyl alcohol
Itcmdb Generated
ITX-INGREDIENT-00320C9FE97FITX-INGREDIENT-900B293CC6BDITX-INGREDIENT-D536B9229CA9ITX-INGREDIENT-B75DEDD0E39E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.14643
Jx
1.95593
Jy
2.09839
Bic
0.68625
Cic
1.17548
Phi
5.05523
Sic
0.72801
Log D
-0.947
Sc 0
20
Sc 1
21
Sc 2
29
Type
Blood ingredients,Other ingredients
Alog P
-0.947
Chi 0
14.6983
Chi 1
9.56208
Chi 2
8.27216
In Ch I
InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Mol Wt
286.28
Pmi X
113.177
Cas Id
62499-27-8
Energy
14.47
Sc 3 C
7
Sc 3 P
38
Smiles
C1=CC(=CC=C1CO)OC2C(C(C(C(O2)CO)O)O)O
Zagreb
100
37 Flag
37
Chi 3 C
1.31893
Chi 3 P
7.45546
Chi V 0
10.6629
Chi V 1
6.23478
Chi V 2
4.61719
C Count
13
Kappa 1
16.3719
Kappa 2
7.31985
Kappa 3
3.8144
Mol Log P
-1.642400000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.999
Chi 3 Ch
0
Dipole X
-0.1697
Dipole Y
3.97598
Dipole Z
-0.34303
Iac Mean
1.48961
In Ch Ikey
PUQSUZTXKPLAPR-UJPOAAIJSA-N
Is Chiral
0
Ob Score
8.1898698468.189878.19
Suppress
0
Tcm Name
天麻
Chi V 3 C
0.59587
Chi V 3 P
3.20661
Es Sum D O
0
Es Sum T N
0
E Adj Equ
247.661
E Adj Mag
339.763
Hba Count
2
Hbd Count
5
Iac Total
56.6054
Jurs Rasa
0.48768
Jurs Rncg
0.14091
Jurs Rncs
5.97901
Jurs Rpcg
0.21793
Jurs Rpcs
1.31595
Jurs Rpsa
0.51231
Jurs Sasa
452.163
Jurs Tasa
220.513
Jurs Tpsa
231.65
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
75.7902
Shadow Xz
48.3289
Shadow Yz
30.5249
Shadow Nu
2.90244
Tcm Name2
Gastrodia elata
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Cremastra appendiculata/Structure/gastrodin.mol2
Reference
4, 280, 4177, 4500, 5501, 5507, 5513
Chi V 3 Ch
0
Dipole Mag
3.99435
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
47.042
Es Sum Ss O
10.591
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3311
Kappa 2 Am
6.59472
Kappa 3 Am
3.35213
Num Hdonors
5
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.429
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.067
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-213.052
Jurs Dpsa 3
104.168
Jurs Fnsa 1
0.73559
Jurs Fnsa 2
-2.05437
Jurs Fnsa 3
-0.20618
Jurs Fpsa 1
0.2644
Jurs Fpsa 2
0.23302
Jurs Fpsa 3
0.02419
Jurs Pnsa 1
332.608
Jurs Pnsa 2
-928.907
Jurs Pnsa 3
-93.2266
Jurs Ppsa 1
119.555
Jurs Ppsa 3
10.9414
Jurs Wnsa 1
150.393
Jurs Wnsa 2
-420.018
Jurs Wnsa 3
-42.1537
Jurs Wpsa 1
54.0586
Jurs Wpsa 3
4.94729
Num Pi Bonds
0
Tcm Name En
Gastrodia elata
Level1 Name
12.平肝息风药(15-15)
Level2 Name
2.息风止痉药(8-8)
Admet Psa 2 D
121.937
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
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.603
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.528
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-0.947
Admet Ext Ppb
-15.078
Drug Likeness
0.45
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
0
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
2.97612
Shadow Xyfrac
0.58389
Shadow Xzfrac
0.716
Shadow Yzfrac
0.68255
Strain Energy
17.18
Es Count Ss Ch2
2
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
286.105
Molecular Sasa
455.95
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9968
Shadow Ylength
9.27368
Shadow Zlength
4.82241
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
extinguish wind to arrest convulsions
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
398.172
Molecule Weight
286.31
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.99393
Admet Solubility
0.242
Canonical Smiles
C1=CC(=CC=C1CO)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
62499-27-8GastrodineGastrodin HemihydrateUNII-5YS9U2W3RQ5YS9U2W3RQ4-(Hydroxymethyl)phenyl beta-D-Glucopyranoside(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triolbeta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl(-)-GASTRODIN
Minimized Energy
-2.71
Molecular Weight
286.110
Molecular Volume
218.83
Molecular Weight
286.28
Molecule Formula
C13H18O7
Num Macro Chains
0
Molecular Formula
C13H18O7
Molecular Formula
C13H18O7
Molecular Formula
C13H18O7
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
206.221
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.932
Admet Ext Hepatotoxic
-7.73768
Admet Unknown Alog P98
0
Molecular Surface Area
278.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
119.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.452
Admet Ext Ppb Applicability#Md
11.616
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5322
Admet Ext Ppb Applicability#Mdpvalue
0.203813
Molecular Fractional Polar Surface Area
0.429
Admet Ext Hepatotoxic Applicability#Md
9.77762
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.141631
Quantitative Estimate Of Drug Likeness（Qed）
0.450