Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 3Target: 22Links: 39
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25432
- Core Entity Id
- 31463
- Source Entity Count
- 1
- Preferred Name
- Magnoflorine
- Name En
- Pubchem Id
- 73337
- Smiles Canonical
- C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C
- Molecular Formula
- C20H24NO4+
- Molecular Weight
- 342.4150
- Inchikey
- YLRXAIKMLINXQY-ZDUSSCGKSA-O
- Inchi
- InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1
- Isomeric Smiles
- C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C
- Cas Id
- 88273
- Ob Score
- 26.6876
- Mol Logp
- 3.0117
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8240
- Polar Surface Area
- 58.9200
- Molecular Volume
- 284.6800
- Alogp
- 1.7280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Magnoflorine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-magnoflorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-magnoflorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Magnoflorine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Magnoflorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Magnoflorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
粗果唐松草;细叶功劳木;里白巴豆;卡明巴豆;云南黄连;马尾连;三角叶黄连;木防己;香唐松草;马尾连;淫羊藿;黄连;汉防己;华南功劳叶;黄柏;厚朴;淮通;荷花玉兰;广防己;青木香(马兜铃根);北马兜铃;荷花玉兰;马兜铃;三角叶黄连;小唐松草;欧洲马兜铃;烟锅草;关木通;北马兜铃根;黄皮树;秃叶黄皮树;香唐松草;玉兰;东亚唐松草;台湾小檗;贝加尔唐松草;细叶功劳叶;小蘗;翻白草;日本小檗;华南功劳木;青风藤;马蹄叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU GUO TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Magnolia officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Purple Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Magnoflorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aS)-5,6,6a,7-Tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-4H-dibenzo[de,g]quinolinium Iodide
Role
alias
Source
TCMBank
Preferred
No
Name
(6aS)-5,6,6a,7-Tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-4H-dibenzo[de,g]quinolinium Iodide
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-magnoflorine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-magnoflorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,11-Dihydroxy-2,10-dimethoxy-6-methyl-6a
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,11-Dihydroxy-2,10-dimethoxy-6-methyl-6a
Role
alias
Source
TCMBank
Preferred
No
Name
2141-09-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2141-09-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4277-43-4
Role
alias
Source
TCMBank
Preferred
No
Name
4277-43-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, iodide, (S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, iodide, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
8167AH
Role
alias
Source
TCMBank
Preferred
No
Name
8167AH
Role
alias
Source
SymMap_v2
Preferred
No
Name
A-aporphinium Iodide
Role
alias
Source
SymMap_v2
Preferred
No
Name
A-aporphinium Iodide
Role
alias
Source
TCMBank
Preferred
No
Name
AC-20269
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-20269
Role
alias
Source
TCMBank
Preferred
No
Name
AK608288
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK608288
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025401511
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025401511
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01755204
Role
alias
Source
TCMBank
Preferred
No
Name
BG01755204
Role
alias
Source
SymMap_v2
Preferred
No
Name
C20H24NO4.I
Role
alias
Source
TCMBank
Preferred
No
Name
C20H24NO4.I
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:6641
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6641
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL494052
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL494052
Role
alias
Source
SymMap_v2
Preferred
No
Name
Corytuberine Methiodide
Role
alias
Source
TCMBank
Preferred
No
Name
Corytuberine Methiodide
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID00195420
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID00195420
Role
alias
Source
TCMBank
Preferred
No
Name
Escholin
Role
alias
Source
HERB_v2
Preferred
No
Name
Escholin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Escholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Escholine
Role
alias
Source
HERB_v2
Preferred
No
Name
Escholine Iodide
Role
alias
Source
TCMBank
Preferred
No
Name
Escholine Iodide
Role
alias
Source
SymMap_v2
Preferred
No
Name
MAGNOFLORINE IODIDE
Role
alias
Source
SymMap_v2
Preferred
No
Name
MAGNOFLORINE IODIDE, (+)-(RG)
Role
alias
Source
SymMap_v2
Preferred
No
Name
MAGNOFLORINE IODIDE, (+)-(RG)
Role
alias
Source
TCMBank
Preferred
No
Name
Magnoflorine
Role
alias
Source
TCMBank
Preferred
No
Name
Magnoflorine
Role
alias
Source
HERB_v2
Preferred
No
Name
Magnoflorine Iodide (6CI,7CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Magnoflorine Iodide (6CI,7CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Magnoflorine, iodide
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-069-296
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-069-296
Role
alias
Source
SymMap_v2
Preferred
No
Name
N2506
Role
alias
Source
SymMap_v2
Preferred
No
Name
N2506
Role
alias
Source
TCMBank
Preferred
No
Name
NI8K6962K4
Role
alias
Source
itcmdb_public
Preferred
No
Name
NI8K6962K4
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 150447
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC150447
Role
alias
Source
TCMBank
Preferred
No
Name
Thalictrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalictrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalictrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalictrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalictrine Iodide
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thalictrine Iodide
Role
alias
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-magnoflorine厚朴粗果唐松草;细叶功劳木;里白巴豆;卡明巴豆;云南黄连;马尾连;三角叶黄连;木防己;香唐松草;马尾连;淫羊藿;黄连;汉防己;华南功劳叶;黄柏;厚朴;淮通;荷花玉兰;广防己;青木香(马兜铃根);北马兜铃;荷花玉兰;马兜铃;三角叶黄连;小唐松草;欧洲马兜铃;烟锅草;关木通;北马兜铃根;黄皮树;秃叶黄皮树;香唐松草;玉兰;东亚唐松草;台湾小檗;贝加尔唐松草;细叶功劳叶;小蘗;翻白草;日本小檗;华南功劳木;青风藤;马蹄叶CU GUO TANG SONG CAOMagnolia officinalisPurple Meadowrue(6aS)-5,6,6a,7-Tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-4H-dibenzo[de,g]quinolinium Iodide(S)-magnoflorine1,11-Dihydroxy-2,10-dimethoxy-6-methyl-6a2141-09-54277-43-44H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, iodide, (S)-8167AHA-aporphinium IodideAC-20269AK608288AKOS025401511BG01755204C20H24NO4.ICHEBI:6641CHEMBL494052Corytuberine MethiodideDTXSID00195420EscholinEscholineEscholine IodideMAGNOFLORINE IODIDEMAGNOFLORINE IODIDE, (+)-(RG)Magnoflorine Iodide (6CI,7CI)Magnoflorine, iodideMolPort-006-069-296N2506NI8K6962K4NSC 150447NSC150447ThalictrinThalictrineThalictrine Iodide16.化湿药(9-9)dampness-resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034216HBIN034217
Npass
NPC81218
Tcmid
1336732641
Tcmsp
MOL000764MOL002891MOL010805
Sym Map
SMIT00074
Tcm Id
119241192513294140541405514056140571405817272172731848819149210882108921090210912109221093210942481424815248162481724818248192596
Pub Chem
73337
Tcmbank
TCMBANKIN050115TCMBANKIN056429TCMBANKIN057998
Etcm Ingredient
(+)-magnoflorine
Itcmdb Generated
ITX-INGREDIENT-4BDDB53FDCA3ITX-INGREDIENT-C3640AA7185CITX-INGREDIENT-FB5E47DB9E2E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52385
Jx
2.04491
Jy
2.12858
Bic
0.69265
Cic
1.12
Phi
3.7552
Sic
0.75882
Log D
1.719
Sc 0
25
Sc 1
28
Sc 2
44
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
1.728
Chi 0
17.9304
Chi 1
11.8854
Chi 2
11.4896
In Ch I
InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1
Mol Wt
342.4150000000001
Pmi X
249.947
Cas Id
88273
Energy
43.02
Sc 3 C
14
Sc 3 P
65
Smiles
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)CO([H])c1c2c([C@]([H])(C([H])([H])c(c([H])c([H])c(OC([H])([H])[H])c3O[H])c23)N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])c4c([H])c1OC([H])([H])[H]c1(OC([H])([H])[H])c(O[H])c(c2c(c(C([H])([H])C([H])([H])[N+]3(C([H])([H])[H])C([H])([H])[H])c([H])c(OC([H])([H])[H])c2O[H])[C@]3([H])C4([H])[H])c4c([H])c1[H]
Zagreb
144
37 Flag
37
Chi 3 C
2.55322
Chi 3 P
10.426
Chi V 0
15.0889
Chi V 1
8.53287
Chi V 2
7.49795
C Count
20
Kappa 1
18.3673
Kappa 2
6.55785
Kappa 3
2.74934
Mol Log P
3.011700000000003
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
95.138
Chi 3 Ch
0
Dipole X
-13.4444
Dipole Y
4.37047
Dipole Z
-0.48937
Iac Mean
1.44169
In Ch Ikey
YLRXAIKMLINXQY-ZDUSSCGKSA-O
Is Chiral
0
Ob Score
26.6876295126.6876326.688
Suppress
0
Tcm Name
厚朴粗果唐松草;细叶功劳木;里白巴豆;卡明巴豆;云南黄连;马尾连;三角叶黄连;木防己;香唐松草;马尾连;淫羊藿;黄连;汉防己;华南功劳叶;黄柏;厚朴;淮通;荷花玉兰;广防己;青木香(马兜铃根);北马兜铃;荷花玉兰;马兜铃;三角叶黄连;小唐松草;欧洲马兜铃;烟锅草;关木通;北马兜铃根;黄皮树;秃叶黄皮树;香唐松草;玉兰;东亚唐松草;台湾小檗;贝加尔唐松草;细叶功劳叶;小蘗;翻白草;日本小檗;华南功劳木;青风藤;马蹄叶
Admet Bbb
-0.561
Chi V 3 C
1.6618
Chi V 3 P
5.85551
Es Sum D O
0
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
2
Hbd Count
2
Iac Total
70.6431
Jurs Rasa
0.8264
Jurs Rncg
0.22563
Jurs Rncs
5.7538
Jurs Rpcg
0.16238
Jurs Rpcs
0
Jurs Rpsa
0.17359
Jurs Sasa
496.257
Jurs Tasa
410.111
Jurs Tpsa
86.1455
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
90.0057
Shadow Xz
47.2995
Shadow Yz
40.868
Shadow Nu
2.33079
Tcm Name2
CU GUO TANG SONG CAO
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/16.化湿药(9-9)/厚朴/structure/magnoflorine.mol2/TCM_database/2003_3d_all/5109.mol2
Reference
2,4,6,306,625,660,658
Chi V 3 Ch
0
Dipole Mag
14.1454
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
21.702
Es Sum Ss O
10.702
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6947
Kappa 2 Am
5.62336
Kappa 3 Am
2.27809
Num Hdonors
2
Num Chains
6
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
5.728
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.766
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
7.553
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
174.703
Jurs Dpsa 3
45.7823
Jurs Fnsa 1
0.32397
Jurs Fnsa 2
-0.51352
Jurs Fnsa 3
-0.06717
Jurs Fpsa 1
0.67602
Jurs Fpsa 2
0.60179
Jurs Fpsa 3
0.02509
Jurs Pnsa 1
160.777
Jurs Pnsa 2
-254.836
Jurs Pnsa 3
-33.3307
Jurs Ppsa 1
335.48
Jurs Ppsa 3
12.4515
Jurs Wnsa 1
79.7868
Jurs Wnsa 2
-126.464
Jurs Wnsa 3
-16.5406
Jurs Wpsa 1
166.484
Jurs Wpsa 3
6.17916
Num Pi Bonds
0
Tcm Name En
Magnolia officinalisPurple Meadowrue
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
59.491
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.774
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.246
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0.859
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.728
Admet Ext Ppb
-15.2995
Drug Likeness
0.824
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
4
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
4
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
25
Rad Of Gyration
2.82437
Shadow Xyfrac
0.58929
Shadow Xzfrac
0.63098
Shadow Yzfrac
0.62366
Strain Energy
37.68
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
1
Molecular Mass
342.171
Molecular Sasa
534.378
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2182
Shadow Ylength
11.5549
Shadow Zlength
5.6711
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
3
Isomeric Smiles
C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C
Molecular Savol
466.318
Molecule Weight
342.45
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.72169
Admet Solubility
-2.905
Canonical Smiles
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C
Herb Alias Names
2141-09-5(+)-MagnoflorineEscholineEscholinThalictrineThalictrin(S)-magnoflorineCHEBI:6641NI8K6962K4
Minimized Energy
5.34
Molecular Weight
342.170
Molecular Volume
284.68
Molecular Weight
342.4 g/mol342.409
Molecule Formula
C20H24NO4|C20H24NO4+
Num Macro Chains
0
Molecular Formula
C20H24NO4+
Molecular Formula
C20H24NO4C20H24NO4+
Molecular Formula
C20H24NO4+
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
89.0626
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.965
Admet Ext Hepatotoxic
-1.42757
Admet Unknown Alog P98
0
Molecular Surface Area
362.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
58.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
9.43328
Fda Maximum Daily Dose (Fdamdd)
0.964
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0401
Admet Ext Ppb Applicability#Mdpvalue
0.98211
Molecular Fractional Polar Surface Area
0.162
Admet Ext Hepatotoxic Applicability#Md
9.14327
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.386151
Quantitative Estimate Of Drug Likeness（Qed）
0.824