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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19904
- Core Entity Id
- 25303
- Source Entity Count
- 1
- Preferred Name
- Gastrodamine
- Name En
- Pubchem Id
- 5317532
- Smiles Canonical
- Oc1ccc(CN(O)Cc2ccc(O)cc2)cc1
- Molecular Formula
- C14H15NO3
- Molecular Weight
- 245.2780
- Inchikey
- VMNGEGPLZYRNAA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H15NO3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,16-18H,9-10H2
- Isomeric Smiles
- C1=CC(=CC=C1CN(CC2=CC=C(C=C2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4892
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7240
- Polar Surface Area
- 63.9300
- Molecular Volume
- 193.1000
- Alogp
- 2.4080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gastrodamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gastrodamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gastrodamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gastrodamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gastrodamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gastrodamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tall Gastrodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-[[hydroxy-[(4-hydroxyphenyl)methyl]amino]methyl]phenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-[[hydroxy-[(4-hydroxyphenyl)methyl]amino]methyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVRP
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVRP
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL10979593
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10979593
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10979593
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL10979593
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
天麻TIAN MATall Gastrodia4-[[hydroxy-[(4-hydroxyphenyl)methyl]amino]methyl]phenolAC1NSVRPSCHEMBL10979593
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027383
Npass
NPC157519
Tcmid
8235
Sym Map
SMIT15512
Pub Chem
5317532
Tcmbank
TCMBANKIN046659
Etcm Ingredient
Gastrodamine
Itcmdb Generated
ITX-INGREDIENT-02AB02FFE2EE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.39214
Jx
1.88126
Jy
1.95491
Bic
0.51512
Cic
1.77777
Phi
4.06588
Sic
0.57366
Log D
2.612
Sc 0
18
Sc 1
19
Sc 2
25
Type
Other ingredients
Alog P
2.408
Chi 0
12.9578
Chi 1
8.63103
Chi 2
7.82837
In Ch I
InChI=1S/C14H15NO3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,16-18H,9-10H2
Mol Wt
245.278
Pmi X
46.3684
Energy
28.14
Sc 3 C
5
Sc 3 P
28
Smiles
c1([H])c([H])c(C([H])([H])N(C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])O[H])c([H])c([H])c1O[H]
Zagreb
88
Chi 3 C
1.27427
Chi 3 P
5.74226
Chi V 0
9.82186
Chi V 1
5.62951
Chi V 2
4.15557
Kappa 1
14.41
Kappa 2
6.9632
Kappa 3
4.89795
Mol Log P
2.489200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.968
Chi 3 Ch
0
Dipole X
0.70178
Dipole Y
-1.21549
Dipole Z
0.47193
Iac Mean
1.5092
In Ch Ikey
VMNGEGPLZYRNAA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
天麻
Admet Bbb
-0.382
Chi V 3 C
0.48477
Chi V 3 P
2.60285
Es Sum D O
0
Es Sum T N
0
E Adj Equ
209.491
E Adj Mag
282.193
Hba Count
0
Hbd Count
2
Iac Total
49.8038
Jurs Rasa
0.69298
Jurs Rncg
0.22161
Jurs Rncs
11.6351
Jurs Rpcg
0.29582
Jurs Rpcs
2.28636
Jurs Rpsa
0.30701
Jurs Sasa
436.246
Jurs Tasa
302.313
Jurs Tpsa
133.933
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
69.9153
Shadow Xz
47.0973
Shadow Yz
19.0988
Shadow Nu
3.38127
Tcm Name2
TIAN MA
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3257.mol2
Reference
888
Chi V 3 Ch
0
Dipole Mag
1.48075
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
28.107
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7296
Kappa 2 Am
5.74928
Kappa 3 Am
3.92106
Num Hdonors
3
Num Chains
4
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
13.385
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.242
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
1.179
Jurs Dpsa 1
-304.372
Jurs Dpsa 3
60.7627
Jurs Fnsa 1
0.84885
Jurs Fnsa 2
-1.38234
Jurs Fnsa 3
-0.1311
Jurs Fpsa 1
0.15114
Jurs Fpsa 2
0.03643
Jurs Fpsa 3
0.00818
Jurs Pnsa 1
370.309
Jurs Pnsa 2
-603.038
Jurs Pnsa 3
-57.1914
Jurs Ppsa 1
65.9367
Jurs Ppsa 3
3.57129
Jurs Wnsa 1
161.546
Jurs Wnsa 2
-263.073
Jurs Wnsa 3
-24.9495
Jurs Wpsa 1
28.7646
Jurs Wpsa 3
1.55796
Num Pi Bonds
0
Tcm Name En
Tall Gastrodia
Admet Psa 2 D
65.799
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.752
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
2.629
Admet Ext Ppb
-3.68859
Drug Likeness
0.724
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
12
Organic Count
18
Rad Of Gyration
3.49622
Shadow Xyfrac
0.73254
Shadow Xzfrac
0.67645
Shadow Yzfrac
0.67663
Strain Energy
29.75
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
245.105
Molecular Sasa
441.83
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3433
Shadow Ylength
6.22036
Shadow Zlength
4.53773
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC=C1CN(CC2=CC=C(C=C2)O)O)O
Molecular Savol
389.438
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.873478
Admet Solubility
-2.235
Canonical Smiles
C1=CC(=CC=C1CN(CC2=CC=C(C=C2)O)O)O
Herb Alias Names
SCHEMBL10979593
Minimized Energy
-1.61
Molecular Weight
245.110
Molecular Volume
193.1
Molecular Weight
245.274
Molecule Formula
C14H15NO3
Num Macro Chains
0
Molecular Formula
C14H15NO3
Molecular Formula
C14H15NO3
Molecular Formula
C14H15NO3
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
118.281
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.517
Admet Ext Hepatotoxic
-3.58577
Admet Unknown Alog P98
1
Molecular Surface Area
252.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.267
Admet Ext Ppb Applicability#Md
8.91519
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.543
Admet Ext Ppb Applicability#Mdpvalue
0.997773
Molecular Fractional Polar Surface Area
0.253
Admet Ext Hepatotoxic Applicability#Md
6.49559
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000882
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999624
Quantitative Estimate Of Drug Likeness（Qed）
0.724