Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19072
- Core Entity Id
- 24378
- Source Entity Count
- 1
- Preferred Name
- Fagarine
- Name En
- Pubchem Id
- 107936
- Smiles Canonical
- COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3
- Molecular Formula
- C13H11NO3
- Molecular Weight
- 229.2350
- Inchikey
- KFBCTNNQFGONHB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3
- Isomeric Smiles
- COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3
- Cas Id
- 524-15-2
- Ob Score
- 72.2300
- Mol Logp
- 2.9982
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6770
- Polar Surface Area
- 44.4900
- Molecular Volume
- 176.9800
- Alogp
- 2.4860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fagarine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gamma-Fagarine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Fagarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fagarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-Fagarine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-fagarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-fagarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gamma-Fagarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gamma-Fagarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Γ-Fagarine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
γ-Fagarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
木橘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
臭草; 白鲜皮; 胡椒花椒; 木橘; 齐汉宁花椒; 竹叶椒根; 竹叶椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO; BAI XIAN PI; HU JIAO HUA JIAO; CAO JIA SUO BAI XIAN; MU JU II; QI HAN NING HUA JIAO; ZHU YE JIAO GEN; ZHU YE JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MU(4) JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue; Densefruit Pittany Root-bark; Japanese Pricklyash ; Sepiaria; Tsihanim Pricklyash* ; BambooIeaf PrickIyash Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sepiaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.gamma.-Fagarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,8-dimethoxyfuro[2,3-b]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
4,8-dimethoxyfuro[2,3-b]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,8-dimethoxyfuro[2,3-b]quinoline
Role
alias
Source
TCMBank
Preferred
No
Name
4-27-00-02211 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
524-15-2
Role
alias
Source
TCMBank
Preferred
No
Name
524-15-2
Role
alias
Source
HERB_v2
Preferred
No
Name
524-15-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Methoxydictamine
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Methoxydictamine
Role
alias
Source
TCMBank
Preferred
No
Name
8-Methoxydictamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Methoxydictamnine
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Methoxydictamnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS342574
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0212820
Role
alias
Source
TCMBank
Preferred
No
Name
C10676
Role
alias
Source
TCMBank
Preferred
No
Name
CBDivE_012859
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1584
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1584
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1584
Role
alias
Source
HERB_v2
Preferred
No
Name
Fagarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fagarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo[2,3-b]quinoline, 4,8-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000532362
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001048993
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_404574
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_872079
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000137321
Role
alias
Source
TCMBank
Preferred
No
Name
ST077119
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-GKS8Q870TY
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-GKS8Q870TY
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00199415
Role
alias
Source
TCMBank
Preferred
No
Name
fagarine
Role
alias
Source
TCMBank
Preferred
No
Name
g-fagarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
g-fagarine
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Fagarine
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-fagarine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Gamma-FagarineΓ-Fagarine木橘臭草; 白鲜皮; 胡椒花椒; 木橘; 齐汉宁花椒; 竹叶椒根; 竹叶椒CHOU CAO; BAI XIAN PI; HU JIAO HUA JIAO; CAO JIA SUO BAI XIAN; MU JU II; QI HAN NING HUA JIAO; ZHU YE JIAO GEN; ZHU YE JIAOMU(4) JUCommon Rue; Densefruit Pittany Root-bark; Japanese Pricklyash ; Sepiaria; Tsihanim Pricklyash* ; BambooIeaf PrickIyash RootSepiaria.gamma.-Fagarine4,8-dimethoxyfuro[2,3-b]quinoline4-27-00-02211 (Beilstein Handbook Reference)524-15-28-Methoxydictamine8-MethoxydictamnineAIDS342574BRN 0212820C10676CBDivE_012859CCRIS 1584Furo[2,3-b]quinoline, 4,8-dimethoxy-MLS000532362MLS001048993Oprea1_404574Oprea1_872079SMR000137321ST077119UNII-GKS8Q870TYZINC00199415g-fagarine
Cross References
Trusted external identifiers retained for this final record.
Cas
524-15-2
Herb
HBIN026335HBIN027082HBIN027129
Npass
NPC131885
Tcmid
23472257287702
Tcmsp
MOL002664
Sym Map
SMIT04864SMIT18373SMIT24048SMIT27646
Tcm Id
2007020071226322268142034402
Pub Chem
107936
Tcmbank
TCMBANKIN040562TCMBANKIN055959TCMBANKIN061871
Etcm Ingredient
gamma-Fagarine
Itcmdb Generated
ITX-INGREDIENT-069025CA5DBCITX-INGREDIENT-1A5544314DB7ITX-INGREDIENT-22E072D94C5DITX-INGREDIENT-5B7BEA655F12ITX-INGREDIENT-CDAB53C47CF2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.17512
Jx
2.42463
Jy
2.56134
Bic
0.67156
Cic
0.91233
Phi
2.31402
Sic
0.77679
Log D
2.491
Sc 0
17
Sc 1
19
Sc 2
27
Type
Other ingredients
Alog P
2.486
Chi 0
11.8281
Chi 1
8.34686
Chi 2
7.08958
In Ch I
InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3
Mol Wt
229.235
Pmi X
108.588
Cas Id
524-15-2
Energy
58.56
Sc 3 C
6
Sc 3 P
40
Smiles
COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3c1([H])c(OC([H])([H])[H])c(nc(oc([H])c2[H])c2c3OC([H])([H])[H])c3c([H])c1[H]
Zagreb
92
Chi 3 C
0.87766
Chi 3 P
6.65626
Chi V 0
9.5587
Chi V 1
5.22781
Chi V 2
3.64092
Kappa 1
12.0554
Kappa 2
4.93827
Kappa 3
1.96
Mol Log P
2.998200000000002
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
61.572
Chi 3 Ch
0
Dipole X
-0.77933
Dipole Y
-0.55132
Dipole Z
0.00011
Iac Mean
1.56041
In Ch Ikey
KFBCTNNQFGONHB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
72.2372.2303966972.230397
Suppress
0
Tcm Name
木橘臭草; 白鲜皮; 胡椒花椒; 木橘; 齐汉宁花椒; 竹叶椒根; 竹叶椒
Admet Bbb
-0.088
Chi V 3 C
0.35583
Chi V 3 P
2.77042
Es Sum D O
0
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
4
Hbd Count
0
Iac Total
43.6916
Jurs Rasa
0.80802
Jurs Rncg
0.25263
Jurs Rncs
3.62726
Jurs Rpcg
0.25641
Jurs Rpcs
2.29147
Jurs Rpsa
0.19197
Jurs Sasa
384.397
Jurs Tasa
310.603
Jurs Tpsa
73.7944
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
65.4176
Shadow Xz
31.1976
Shadow Yz
25.0059
Shadow Nu
3.26935
Tcm Name2
CHOU CAO; BAI XIAN PI; HU JIAO HUA JIAO; CAO JIA SUO BAI XIAN; MU JU II; QI HAN NING HUA JIAO; ZHU YE JIAO GEN; ZHU YE JIAOMU(4) JU
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3031.mol2/TCM_database/2007_3d_all/07703.mol2
Reference
6, 6586, 658, 4774
Chi V 3 Ch
0
Dipole Mag
0.95461
Es Sum Aa N
4.445
Es Sum Aa O
5.321
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.735
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2571
Kappa 2 Am
3.8352
Kappa 3 Am
1.41952
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.183
Es Sum Aa Nh
0
Es Sum Aaa C
3.085
Es Sum Aas C
1.469
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
3.259
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
29.5788
Jurs Dpsa 3
38.3393
Jurs Fnsa 1
0.46152
Jurs Fnsa 2
-0.63538
Jurs Fnsa 3
-0.06985
Jurs Fpsa 1
0.53847
Jurs Fpsa 2
0.38212
Jurs Fpsa 3
0.02989
Jurs Pnsa 1
177.409
Jurs Pnsa 2
-244.235
Jurs Pnsa 3
-26.8465
Jurs Ppsa 1
206.988
Jurs Ppsa 3
11.4928
Jurs Wnsa 1
68.1955
Jurs Wnsa 2
-93.8833
Jurs Wnsa 3
-10.3197
Jurs Wpsa 1
79.5656
Jurs Wpsa 3
4.41778
Num Pi Bonds
0
Tcm Name En
Common Rue; Densefruit Pittany Root-bark; Japanese Pricklyash ; Sepiaria; Tsihanim Pricklyash* ; BambooIeaf PrickIyash RootSepiaria
Admet Psa 2 D
41.675
Es Count Aa N
1
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
2
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
4
Num H Donors
0
Admet Alog P98
2.346
Admet Ext Ppb
-1.59992
Drug Likeness
0.677
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
2
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
2
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
11
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.65969
Shadow Xyfrac
0.64169
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.80193
Strain Energy
33.05
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
229.074
Molecular Sasa
405.973
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1163
Shadow Ylength
9.17079
Shadow Zlength
3.40015
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3
Molecular Savol
360.468
Molecule Weight
229.25
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.35085
Admet Solubility
-3.993
Canonical Smiles
COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3
Herb Alias Names
gamma-Fagarine524-15-24,8-dimethoxyfuro[2,3-b]quinoline8-Methoxydictamineg-fagarine.gamma.-Fagarine8-MethoxydictamnineCCRIS 1584UNII-GKS8Q870TY
Minimized Energy
25.51
Molecular Weight
229.070
Molecular Volume
176.98
Molecular Weight
229.23 g/mol229.231
Num Macro Chains
0
Molecular Formula
C13H11NO3
Molecular Formula
C13H11NO3
Molecular Formula
C13H11NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
59.6772
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.655
Admet Ext Hepatotoxic
0.98745
Admet Unknown Alog P98
0
Molecular Surface Area
234.35
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
44.49
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.146
Admet Ext Ppb Applicability#Md
9.37227
Fda Maximum Daily Dose (Fdamdd)
0.037
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
24.8553
Admet Ext Ppb Applicability#Mdpvalue
0.985592
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
10.7342
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013943
Quantitative Estimate Of Drug Likeness（Qed）
0.677