Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 19Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11324
- Core Entity Id
- 15754
- Source Entity Count
- 1
- Preferred Name
- (-)-argemonine
- Name En
- Pubchem Id
- 442168
- Smiles Canonical
- CN1C2CC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)OC)OC)OC)OC
- Molecular Formula
- C21H25NO4
- Molecular Weight
- 355.4340
- Inchikey
- QEOWCPFWLCIQSL-IRXDYDNUSA-N
- Inchi
- InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/t16-,17-/m0/s1
- Isomeric Smiles
- CN1[C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5474
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8390
- Polar Surface Area
- 40.1600
- Molecular Volume
- 299.7800
- Alogp
- 3.6280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-argemonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-argemonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-argemonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Argemonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
绉纹唐松草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
绉纹唐松草;烟锅草;蓟罂粟;小唐松草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZOU WEN TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZOU WEN TANG SONG CAO;YAN GUO CAO;JI YING SU;XIAO TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rugose Meadowrue*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Rugose Meadowrue* ;East-Asia Low Meadowrue;Mexican Pricklepoppy ;Low Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,9S)-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,9S)-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
16584-62-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
16584-62-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6901-16-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6901-16-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09341
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09341
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201317226
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201317226
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105226
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105226
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Argemonine绉纹唐松草绉纹唐松草;烟锅草;蓟罂粟;小唐松草ZOU WEN TANG SONG CAOZOU WEN TANG SONG CAO;YAN GUO CAO;JI YING SU;XIAO TANG SONG CAORugose Meadowrue*Rugose Meadowrue* ;East-Asia Low Meadowrue;Mexican Pricklepoppy ;Low Meadowrue(1S,9S)-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene16584-62-66901-16-2C09341CHEBI:80DTXSID201317226Q27105226
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016711HBIN016712
Npass
NPC150725NPC65196
Tcmid
166725472
Pub Chem
442168
Tcmbank
TCMBANKIN018472TCMBANKIN042972TCMBANKIN051163TCMBANKIN061300
Etcm Ingredient
(-)-ArgemonineArgemonine
Itcmdb Generated
ITX-INGREDIENT-81613FE5EB52ITX-INGREDIENT-89113AFB6661ITX-INGREDIENT-A7713A3D21A2ITX-INGREDIENT-B7D827B2F510
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.95006
Jx
1.77386
Jy
1.85568
Bic
0.57514
Cic
1.75037
Phi
4.58654
Sic
0.62761
Log D
3.626
Sc 0
26
Sc 1
29
Sc 2
43
Alog P
3.628
Chi 0
18.4219
Chi 1
12.6044
Chi 2
11.1222
In Ch I
InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/t16-,17-/m0/s1
Mol Wt
355.4340000000001
Pmi X
168.575
Energy
52.94
Sc 3 C
11
Sc 3 P
64
Smiles
CN1C2CC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)OC)OC)OC)OCO(c1c([H])c(C([H])([H])[C@]([H])(N(C([H])([H])[H])[C@@]23[H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c4[H])c4C2([H])[H])c3c([H])c1OC([H])([H])[H])C([H])([H])[H]
Zagreb
144
Chi 3 C
1.73678
Chi 3 P
10.6031
Chi V 0
15.9585
Chi V 1
8.82345
Chi V 2
6.91732
Kappa 1
19.3222
Kappa 2
7.78799
Kappa 3
3.23437
Mol Log P
3.547400000000002
Sc 3 Ch
0
Alog P Mr
101.024
Chi 3 Ch
0
Dipole X
0.0114
Dipole Y
-0.01892
Dipole Z
0.56857
Iac Mean
1.43056
In Ch Ikey
QEOWCPFWLCIQSL-IRXDYDNUSA-N
Is Chiral
0
Tcm Name
绉纹唐松草绉纹唐松草;烟锅草;蓟罂粟;小唐松草
Admet Bbb
0.349
Chi V 3 C
0.93813
Chi V 3 P
5.81854
Es Sum D O
0
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
4
Hbd Count
0
Iac Total
72.9586
Jurs Rasa
0.85628
Jurs Rncg
0.17958
Jurs Rncs
3.34807
Jurs Rpcg
0.15715
Jurs Rpcs
1.21463
Jurs Rpsa
0.14371
Jurs Sasa
561.585
Jurs Tasa
480.879
Jurs Tpsa
80.7067
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
90.3219
Shadow Xz
63.4038
Shadow Yz
46.8851
Shadow Nu
1.70732
Tcm Name2
ZOU WEN TANG SONG CAOZOU WEN TANG SONG CAO;YAN GUO CAO;JI YING SU;XIAO TANG SONG CAO
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/593.mol2/TCM_database/2007_3d_all/01667.mol2
Reference
658658, 3092
Chi V 3 Ch
0
Dipole Mag
0.56899
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
22.087
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6437
Kappa 2 Am
6.75878
Kappa 3 Am
2.71196
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.536
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.464
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
8.951
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.46
Jurs Dpsa 1
42.2302
Jurs Dpsa 3
45.0858
Jurs Fnsa 1
0.4624
Jurs Fnsa 2
-0.89232
Jurs Fnsa 3
-0.05438
Jurs Fpsa 1
0.53759
Jurs Fpsa 2
0.35961
Jurs Fpsa 3
0.0259
Jurs Pnsa 1
259.678
Jurs Pnsa 2
-501.112
Jurs Pnsa 3
-30.5362
Jurs Ppsa 1
301.908
Jurs Ppsa 3
14.5496
Jurs Wnsa 1
145.831
Jurs Wnsa 2
-281.417
Jurs Wnsa 3
-17.1487
Jurs Wpsa 1
169.547
Jurs Wpsa 3
8.17084
Num Pi Bonds
0
Tcm Name En
Rugose Meadowrue* ;East-Asia Low Meadowrue;Mexican Pricklepoppy ;Low Meadowrue Rugose Meadowrue*
Admet Psa 2 D
39.072
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.871
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.627
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
3.628
Admet Ext Ppb
0.152091
Drug Likeness
0.839
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
5
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
5
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
20
Organic Count
26
Rad Of Gyration
3.30215
Shadow Xyfrac
0.73816
Shadow Xzfrac
0.57582
Shadow Yzfrac
0.6542
Strain Energy
41.82
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
355.178
Molecular Sasa
568.554
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7111
Shadow Ylength
8.92418
Shadow Zlength
8.03073
Admet Bbb Level
1
Isomeric Smiles
CN1[C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC
Molecular Savol
494.615
Num Atom Classes
14
Num Bridge Bonds
10
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.21059
Admet Solubility
-5.174
Canonical Smiles
CN1C2CC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)OC)OC)OC)OC
Herb Alias Names
6901-16-2(1S,9S)-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene(1S,9S)-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo(7.7.1.02,7.010,15)heptadeca-2,4,6,10,12,14-hexaeneC09341CHEBI:80DTXSID20131722616584-62-6Q27105226
Minimized Energy
11.12
Molecular Weight
355.180
Molecular Volume
299.78
Molecular Weight
355.4 g/mol355.427
Num Macro Chains
0
Molecular Formula
C21H25NO4
Molecular Formula
C21H25NO4
Molecular Formula
C21H25NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
2
Num Chain Assemblies
5
Num Meso Stereo Atoms
2
Molecular Solubility
-4.418
Admet Ext Hepatotoxic
-0.029776
Admet Unknown Alog P98
0
Molecular Surface Area
377.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
40.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.063
Admet Ext Ppb Applicability#Md
10.7646
Fda Maximum Daily Dose (Fdamdd)
0.9490.994
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.267
Admet Ext Ppb Applicability#Mdpvalue
0.609032
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
9.59856
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013316
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.196291
Quantitative Estimate Of Drug Likeness（Qed）
0.839