Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Reference: 5Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11313
- Core Entity Id
- 15741
- Source Entity Count
- 1
- Preferred Name
- Arecoline
- Name En
- Pubchem Id
- 2230
- Smiles Canonical
- COC(=O)C1=CCCN(C)C1
- Molecular Formula
- C8H13NO2
- Molecular Weight
- 155.1970
- Inchikey
- HJJPJSXJAXAIPN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
- Isomeric Smiles
- CN1CCC=C(C1)C(=O)OC
- Cas Id
- 63-75-2
- Ob Score
- 37.9787
- Mol Logp
- 0.4213
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5140
- Polar Surface Area
- 29.5400
- Molecular Volume
- 137.8800
- Alogp
- 0.7430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arecoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arecoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arecoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arecoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arecoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
槟榔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BING LANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Betenutpalm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
63-75-2
Role
alias
Source
HERB_v2
Preferred
No
Name
63-75-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arecaidine methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arecaidine methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Arecaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arecaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Arecholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arecholine
Role
alias
Source
HERB_v2
Preferred
No
Name
Arecolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Arecolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arecoline base
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arecoline base
Role
alias
Source
HERB_v2
Preferred
No
Name
Arekolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arekolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylarecaiden
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylarecaiden
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylarecaidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylarecaidin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
槟榔BING LANGBetenutpalm63-75-2Arecaidine methyl esterArecalineArecholineArecolinArecoline baseArekolinMethylarecaidenMethylarecaidin
Cross References
Trusted external identifiers retained for this final record.
Cas
63-75-2
Hit
C0920
Herb
HBIN016699HBIN016701
Npass
NPC14437
Tcmid
1658
Tcmsp
MOL005837MOL010492
Sym Map
SMIT00236
Tcm Id
6686100991010014431144321531215313153141531515546155471554815549163431634417698176991770017701177022166321664216652166621667
Pub Chem
2230
Tcmbank
TCMBANKIN051922TCMBANKIN061314
Drug Bank
DB04365
Etcm Ingredient
Arecoline
Itcmdb Generated
ITX-INGREDIENT-4C65D9F82DEAITX-INGREDIENT-F507D8E9D8CF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
2.45337
Jy
2.61081
Bic
0.88573
Cic
0.18181
Phi
2.79113
Sic
0.94744
Log D
0.226
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients,QC ingredients
Alog P
0.743
Chi 0
8.26758
Chi 1
5.23638
Chi 2
4.41738
In Ch I
InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
Mol Wt
155.197
Pmi X
30.8342
Cas Id
63-75-2
Energy
2.85
Sc 3 C
3
Sc 3 P
16
Smiles
C1([H])=C(C(=O)OC([H])([H])[H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
50
Chi 3 C
0.69104
Chi 3 P
3.42564
Chi V 0
6.96238
Chi V 1
3.69664
Chi V 2
2.7474
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
0.4213
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.86
Chi 3 Ch
0
Dipole X
1.69409
Dipole Y
-2.02622
Dipole Z
0.30251
Iac Mean
1.49722
In Ch Ikey
HJJPJSXJAXAIPN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
37.978691737.979
Suppress
0
Tcm Name
槟榔
Admet Bbb
-0.393
Chi V 3 C
0.36733
Chi V 3 P
1.7894
Es Sum D O
10.995
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
2
Hbd Count
0
Iac Total
35.9334
Jurs Rasa
0.78216
Jurs Rncg
0.3204
Jurs Rncs
5.6302
Jurs Rpcg
0.72333
Jurs Rpcs
6.11467
Jurs Rpsa
0.21783
Jurs Sasa
314.967
Jurs Tasa
246.357
Jurs Tpsa
68.6102
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
46.1066
Shadow Xz
29.4718
Shadow Yz
20.5004
Shadow Nu
2.46907
Tcm Name2
BING LANG
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/591.mol2
Reference
2, 4, 658, 5501, 5507, 5508
Chi V 3 Ch
0
Dipole Mag
2.65839
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
0
Es Sum Ss O
4.604
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.4268
Kappa 2 Am
3.64343
Kappa 3 Am
2.13307
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
1.95
Es Sum Dss C
0.581
Es Sum S Ch3
3.41
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.103
Jurs Dpsa 1
-55.5678
Jurs Dpsa 3
26.581
Jurs Fnsa 1
0.58821
Jurs Fnsa 2
-0.57958
Jurs Fnsa 3
-0.06461
Jurs Fpsa 1
0.41178
Jurs Fpsa 2
0.16468
Jurs Fpsa 3
0.01978
Jurs Pnsa 1
185.267
Jurs Pnsa 2
-182.546
Jurs Pnsa 3
-20.3495
Jurs Ppsa 1
129.7
Jurs Ppsa 3
6.23152
Jurs Wnsa 1
58.3531
Jurs Wnsa 2
-57.4958
Jurs Wnsa 3
-6.40942
Jurs Wpsa 1
40.8511
Jurs Wpsa 3
1.96272
Num Pi Bonds
0
Tcm Name En
Betenutpalm
Admet Psa 2 D
29.583
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.688
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
3
Num H Donors
0
Admet Alog P98
0.743
Admet Ext Ppb
-0.97515
Drug Likeness
0.514
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
1
Es Count Dss C
2
Es Count S Ch3
2
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
3
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.76373
Shadow Xyfrac
0.66388
Shadow Xzfrac
0.7419
Shadow Yzfrac
0.72883
Strain Energy
2.76
Es Count Ss Ch2
3
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
155.095
Molecular Sasa
337.694
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.90367
Shadow Ylength
7.01248
Shadow Zlength
4.01108
Admet Bbb Level
2
Isomeric Smiles
CN1CCC=C(C1)C(=O)OC
Molecular Savol
292.853
Molecule Weight
155.22
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.781647
Admet Solubility
-1.413
Canonical Smiles
CN1CCC=C(C1)C(=O)OC
Herb Alias Names
63-75-2ArecolinArecalineArecholineMethylarecaidenMethylarecaidinArekolinArecoline baseArecaidine methyl ester
Minimized Energy
0.09
Molecular Weight
155.090
Molecular Volume
137.88
Molecular Weight
155.194
Molecule Formula
C8H13NO2
Num Macro Chains
0
Molecular Formula
C8H13NO2
Molecular Formula
C8H13NO2
Molecular Formula
C8H13NO2
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
2
Molecular Polar Sasa
44.6464
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.553
Admet Ext Hepatotoxic
-6.8637
Admet Unknown Alog P98
0
Molecular Surface Area
186.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
29.54
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.132
Admet Ext Ppb Applicability#Md
11.6629
Fda Maximum Daily Dose (Fdamdd)
0.625
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.1419
Admet Ext Ppb Applicability#Mdpvalue
0.187359
Molecular Fractional Polar Surface Area
0.158
Admet Ext Hepatotoxic Applicability#Md
10.733
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000018
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013989
Quantitative Estimate Of Drug Likeness（Qed）
0.514