Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19261
- Core Entity Id
- 24588
- Source Entity Count
- 1
- Preferred Name
- Flazin
- Name En
- Pubchem Id
- 5377686
- Smiles Canonical
- C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=C(O4)CO)C(=O)O
- Molecular Formula
- C17H12N2O4
- Molecular Weight
- 308.2930
- Inchikey
- USBWYUYKHHILLZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22)
- Isomeric Smiles
- C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=C(O4)CO)C(=O)O
- Cas Id
- 100041-05-2
- Ob Score
- 94.2758
- Mol Logp
- 3.1666
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5400
- Polar Surface Area
- 99.3500
- Molecular Volume
- 218.8300
- Alogp
- 3.0460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flazin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Flazin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flazin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Flazin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Flazin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
YA DAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Java Brucea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(5-(Hydroxymethyl)furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(5-methylol-2-furyl)-9H-$b-carboline-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-[5-(Hydroxymethyl)-2-furanyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
1-[5-(Hydroxymethyl)-2-furyl]-9H-beta-carboline-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-[5-(hydroxymethyl)-2-furyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-[5-(hydroxymethyl)-2-furyl]-9H-pyrido[5,4-b]indole-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[5,4-b]indole-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
100041-05-2
Role
alias
Source
TCMBank
Preferred
No
Name
100041-05-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
100041-05-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(5-(hydroxymethyl)-2-furanyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-[5-(hydroxymethyl)-2-furanyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-[5-(hydroxymethyl)-2-furanyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NTBKS
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20m33o
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69443
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69443
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69443
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1822160
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1822160
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1822160
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK0H9535
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20142890
Role
alias
Source
TCMBank
Preferred
No
Name
Flazine
Role
alias
Source
HERB_v2
Preferred
No
Name
Flazine
Role
alias
Source
TCMBank
Preferred
No
Name
Flazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22)
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL18939677
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL18939677
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18939677
Role
alias
Source
HERB_v2
Preferred
No
Name
USBWYUYKHHILLZ-UHFFFAOYSA-
Role
alias
Source
TCMBank
Preferred
No
Name
USBWYUYKHHILLZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
flazin
Role
alias
Source
TCMBank
Preferred
No
Name
flazine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸦胆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Brucea javanica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
YA DAN ZIJava Brucea1-(5-(Hydroxymethyl)furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid1-(5-methylol-2-furyl)-9H-$b-carboline-3-carboxylic acid1-[5-(Hydroxymethyl)-2-furanyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid, 9CI1-[5-(Hydroxymethyl)-2-furyl]-9H-beta-carboline-3-carboxylic acid1-[5-(hydroxymethyl)-2-furyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid1-[5-(hydroxymethyl)-2-furyl]-9H-pyrido[5,4-b]indole-3-carboxylic acid1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[5,4-b]indole-3-carboxylic acid100041-05-29H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(5-(hydroxymethyl)-2-furanyl)-9H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-[5-(hydroxymethyl)-2-furanyl]-AC1NTBKSACMC-20m33oCHEBI:69443CHEMBL1822160CTK0H9535DTXSID20142890FlazineInChI=1/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22)SCHEMBL18939677USBWYUYKHHILLZ-UHFFFAOYSA-USBWYUYKHHILLZ-UHFFFAOYSA-N鸦胆子Brucea javanica2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
100041-05-2
Hit
C0786
Herb
HBIN026574
Npass
NPC165964
Tcmid
7823
Tcmsp
MOL009295
Sym Map
SMIT10447SMIT15402
Pub Chem
5377686
Tcmbank
TCMBANKIN037662TCMBANKIN025767
Etcm Ingredient
Flazin
Itcmdb Generated
ITX-INGREDIENT-BB68B2BAA2AFITX-INGREDIENT-B7362A10D82F
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00182
Jx
2.03133
Jy
2.11757
Bic
0.76818
Cic
0.52173
Phi
3.00296
Sic
0.88466
Log D
1.581
Sc 0
23
Sc 1
26
Sc 2
38
Alog P
3.046
Chi 0
15.9743
Chi 1
11.169
Chi 2
10.2586
In Ch I
InChI=1S/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22)
Mol Wt
308.293
Pmi X
277.415
Cas Id
100041-05-2
Energy
76.75
Sc 3 C
9
Sc 3 P
54
Smiles
c1([H])c([H])c(n([H])c2c3c([H])c(C(O[H])=O)nc2c4oc(C([H])([H])O[H])c([H])c4[H])c3c([H])c1[H]
Zagreb
128
37 Flag
37
Chi 3 C
1.58178
Chi 3 P
9.04989
Chi V 0
11.9067
Chi V 1
7.01835
Chi V 2
5.17847
C Count
17
Kappa 1
16.4674
Kappa 2
6.71883
Kappa 3
3.01783
Mol Log P
3.166600000000002
N Count
2
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.4
Chi 3 Ch
0
Dipole X
-3.92202
Dipole Y
3.64268
Dipole Z
-0.00011
Iac Mean
1.62909
In Ch Ikey
USBWYUYKHHILLZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
94.2757508594.27575194.276
Suppress
1
Tcm Name
鸦胆子
Admet Bbb
-0.76
Chi V 3 C
0.58736
Chi V 3 P
3.76635
Es Sum D O
11.404
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
3
Hbd Count
2
Iac Total
57.0185
Jurs Rasa
0.62076
Jurs Rncg
0.18773
Jurs Rncs
8.85042
Jurs Rpcg
0.33071
Jurs Rpcs
3.11516
Jurs Rpsa
0.37923
Jurs Sasa
488.295
Jurs Tasa
303.115
Jurs Tpsa
185.18
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
86.481
Shadow Xz
38.6031
Shadow Yz
32.1711
Shadow Nu
4.0388
Tcm Name2
YA DAN ZI
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2007_3d_all/07824.mol2
Reference
5038
Chi V 3 Ch
0
Dipole Mag
5.35269
Es Sum Aa N
4.207
Es Sum Aa O
5.532
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
18.485
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6857
Kappa 2 Am
5.04675
Kappa 3 Am
2.12219
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
12.497
Es Sum Aa Nh
3.26
Es Sum Aaa C
3.282
Es Sum Aas C
1.162
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.105
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-282.032
Jurs Dpsa 3
74.8059
Jurs Fnsa 1
0.78879
Jurs Fnsa 2
-1.6366
Jurs Fnsa 3
-0.13225
Jurs Fpsa 1
0.2112
Jurs Fpsa 2
0.19723
Jurs Fpsa 3
0.02095
Jurs Pnsa 1
385.163
Jurs Pnsa 2
-799.141
Jurs Pnsa 3
-64.5757
Jurs Ppsa 1
103.132
Jurs Ppsa 3
10.2303
Jurs Wnsa 1
188.073
Jurs Wnsa 2
-390.217
Jurs Wnsa 3
-31.532
Jurs Wpsa 1
50.3587
Jurs Wpsa 3
4.9954
Num Pi Bonds
0
Tcm Name En
Java Brucea
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
97.802
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.228
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
6
Num H Donors
3
Admet Alog P98
3.046
Admet Ext Ppb
0.927301
Drug Likeness
0.54
Es Count Aa Ch
7
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
12
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
3.54245
Shadow Xyfrac
0.54572
Shadow Xzfrac
0.82608
Shadow Yzfrac
0.81992
Strain Energy
37.65
Es Count Ss Ch2
1
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
308.08
Molecular Sasa
482.531
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.738
Shadow Ylength
11.5351
Shadow Zlength
3.4015
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=C(O4)CO)C(=O)O
Molecular Savol
431.96
Molecule Weight
308.31
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.22834
Admet Solubility
-4.597
Canonical Smiles
C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=C(O4)CO)C(=O)O
Herb Alias Names
100041-05-2Flazine1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid9H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-[5-(hydroxymethyl)-2-furanyl]-CHEBI:694431-(5-(Hydroxymethyl)furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(5-(hydroxymethyl)-2-furanyl)-CHEMBL1822160SCHEMBL18939677
Minimized Energy
39.1
Molecular Weight
308.080
Molecular Volume
218.83
Molecular Weight
308.29
Molecule Formula
C17H12N2O4
Num Macro Chains
0
Molecular Formula
C17H12N2O4
Molecular Formula
C17H12N2O4
Molecular Formula
C17H12N2O4
Num Rotatable Bonds
3
Num Aromatic Bonds
20
Num Aromatic Rings
4
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
10447.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
166.779
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.344
Admet Ext Hepatotoxic
3.20416
Admet Unknown Alog P98
0
Molecular Surface Area
290.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
99.35
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
12.4583
Fda Maximum Daily Dose (Fdamdd)
0.122
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0528
Admet Ext Ppb Applicability#Mdpvalue
0.030072
Molecular Fractional Polar Surface Area
0.342
Admet Ext Hepatotoxic Applicability#Md
11.6011
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.020058
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000772
Quantitative Estimate Of Drug Likeness（Qed）
0.540