Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23770
- Core Entity Id
- 29606
- Source Entity Count
- 1
- Preferred Name
- Khell
- Name En
- Pubchem Id
- 3828
- Smiles Canonical
- CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
- Molecular Formula
- C14H12O5
- Molecular Weight
- 260.2450
- Inchikey
- HSMPDPBYAYSOBC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
- Isomeric Smiles
- CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
- Cas Id
- 82-02-0
- Ob Score
- 33.1925
- Mol Logp
- 2.8648
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7090
- Polar Surface Area
- 57.9000
- Molecular Volume
- 199.6200
- Alogp
- 2.1720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Khell
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Khell
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Khell
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Khell
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
82-02-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
82-02-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Amicardine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amicardine
Role
alias
Source
HERB_v2
Preferred
No
Name
Amikellin
Role
alias
Source
HERB_v2
Preferred
No
Name
Amikellin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ammipuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ammipuran
Role
alias
Source
HERB_v2
Preferred
No
Name
Ammivisnagen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ammivisnagen
Role
alias
Source
HERB_v2
Preferred
No
Name
Coronin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coronin
Role
alias
Source
HERB_v2
Preferred
No
Name
Methafrone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methafrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Visammin
Role
alias
Source
HERB_v2
Preferred
No
Name
Visammin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Viscardan
Role
alias
Source
HERB_v2
Preferred
No
Name
Viscardan
Role
alias
Source
itcmdb_public
Preferred
No
Name
khellin
Role
alias
Source
HERB_v2
Preferred
No
Name
khellin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Khellin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
齿阿米
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI A MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tooth Ammi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
82-02-0AmicardineAmikellinAmmipuranAmmivisnagenCoroninMethafroneVisamminViscardankhellin齿阿米CHI A MITooth Ammi
Cross References
Trusted external identifiers retained for this final record.
Cas
82-02-0
Herb
HBIN032154HBIN032170
Npass
NPC264293
Tcmid
1221735490
Tcmsp
MOL004058
Sym Map
SMIT06040
Tcm Id
2308123082230833176
Pub Chem
3828
Tcmbank
TCMBANKIN059873TCMBANKIN051774
Etcm Ingredient
Khellin
Itcmdb Generated
ITX-INGREDIENT-0B8E31A2EE56ITX-INGREDIENT-1B8DA8B827C8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
2.33625
Jy
2.4938
Bic
0.77414
Cic
0.52631
Phi
2.74401
Sic
0.8761
Log D
2.172
Sc 0
19
Sc 1
21
Sc 2
31
Type
Other ingredients
Alog P
2.172
Chi 0
13.5685
Chi 1
9.16823
Chi 2
8.19788
In Ch I
InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
Mol Wt
260.245
Pmi X
151.796
Cas Id
82-02-0
Energy
63.05
Sc 3 C
8
Sc 3 P
46
Smiles
CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
Zagreb
104
Chi 3 C
1.3159
Chi 3 P
7.31202
Chi V 0
10.7733
Chi V 1
5.7263
Chi V 2
4.15532
Kappa 1
13.9592
Kappa 2
5.41311
Kappa 3
2.17769
Mol Log P
2.864820000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.949
Chi 3 Ch
0
Dipole X
-1.06388
Dipole Y
0.98518
Dipole Z
-0.00029
Iac Mean
1.47251
In Ch Ikey
HSMPDPBYAYSOBC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.1925027633.19250333.193
Suppress
0
Tcm Name
齿阿米
Admet Bbb
-0.379
Chi V 3 C
0.51556
Chi V 3 P
3.02848
Es Sum D O
12.186
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
5
Hbd Count
0
Iac Total
45.6479
Jurs Rasa
0.80724
Jurs Rncg
0.21079
Jurs Rncs
2.66507
Jurs Rpcg
0.19037
Jurs Rpcs
1.37944
Jurs Rpsa
0.19275
Jurs Sasa
414.686
Jurs Tasa
334.755
Jurs Tpsa
79.931
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
73.0908
Shadow Xz
31.3055
Shadow Yz
29.4271
Shadow Nu
3.30511
Tcm Name2
CHI A MI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/4700.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
1.44997
Es Sum Aa N
0
Es Sum Aa O
5.403
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
16.289
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1028
Kappa 2 Am
4.3078
Kappa 3 Am
1.63281
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.251
Es Sum Aa Nh
0
Es Sum Aaa C
1.184
Es Sum Aas C
1.537
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.426
Es Sum Dss C
0.334
Es Sum S Ch3
4.719
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
61.1203
Jurs Dpsa 3
40.3896
Jurs Fnsa 1
0.4263
Jurs Fnsa 2
-0.70327
Jurs Fnsa 3
-0.06552
Jurs Fpsa 1
0.57369
Jurs Fpsa 2
0.58174
Jurs Fpsa 3
0.03188
Jurs Pnsa 1
176.783
Jurs Pnsa 2
-291.635
Jurs Pnsa 3
-27.1664
Jurs Ppsa 1
237.903
Jurs Ppsa 3
13.2232
Jurs Wnsa 1
73.3095
Jurs Wnsa 2
-120.937
Jurs Wnsa 3
-11.2655
Jurs Wpsa 1
98.6552
Jurs Wpsa 3
5.48347
Num Pi Bonds
0
Tcm Name En
Tooth Ammi
Admet Psa 2 D
56.645
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
5
Num H Donors
0
Admet Alog P98
2.172
Admet Ext Ppb
-4.5562
Drug Likeness
0.709
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
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
15
Organic Count
19
Rad Of Gyration
2.70757
Shadow Xyfrac
0.61078
Shadow Xzfrac
0.81871
Shadow Yzfrac
0.81275
Strain Energy
25.41
Es Count Ss Ch2
0
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
260.068
Molecular Sasa
431.743
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2418
Shadow Ylength
10.6448
Shadow Zlength
3.40135
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
Molecular Savol
383.077
Molecule Weight
260.26
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.61814
Admet Solubility
-3.805
Canonical Smiles
CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
Herb Alias Names
khellin82-02-0VisamminMethafroneViscardanCoroninAmicardineAmmivisnagenAmikellinAmmipuran
Minimized Energy
37.64
Molecular Weight
260.070
Molecular Volume
199.62
Molecular Weight
260.24
Num Macro Chains
0
Molecular Formula
C14H12O5
Molecular Formula
C14H12O5
Molecular Formula
C14H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.3214
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.98
Admet Ext Hepatotoxic
0.048789
Admet Unknown Alog P98
0
Molecular Surface Area
260.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
57.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.181
Admet Ext Ppb Applicability#Md
11.3174
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9095
Admet Ext Ppb Applicability#Mdpvalue
0.327916
Molecular Fractional Polar Surface Area
0.222
Admet Ext Hepatotoxic Applicability#Md
10.6487
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.017828
Quantitative Estimate Of Drug Likeness（Qed）
0.709