Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Reference: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36533
- Core Entity Id
- 43800
- Source Entity Count
- 1
- Preferred Name
- Visnagin
- Name En
- Pubchem Id
- 6716
- Smiles Canonical
- CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3
- Molecular Formula
- C13H10O4
- Molecular Weight
- 230.2190
- Inchikey
- NZVQLVGOZRELTG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
- Isomeric Smiles
- CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3
- Cas Id
- 82-57-5
- Ob Score
- 44.2497
- Mol Logp
- 2.8562
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6450
- Polar Surface Area
- 48.6700
- Molecular Volume
- 173.5500
- Alogp
- 2.1890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Visnagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Visnagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Visnagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Visnagin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
254932_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-7-methyl-5H-furo(3,2-g)(1)-benzopyran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-7-methylfuro(3,2-g)chromen-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-7-methyl-5-pyrano[3,2-f]benzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-7-methyl-pyrano[3,2-f][1]benzoxol-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-7-methyl-pyrano[3,2-f]benzofuran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-7-methylfuro[3,2-g]chromen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-7-methylfuro[3,2-g]chromen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-19-06-00030 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxy-2-methylfuranochromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-2-methylfuranochromone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-2-methylfuranochromone
Role
alias
Source
TCMBank
Preferred
No
Name
5H-Furo[3,2-g][1]benzopyran-5-one, 4-methoxy-7-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
82-57-5
Role
alias
Source
HERB_v2
Preferred
No
Name
82-57-5
Role
alias
Source
TCMBank
Preferred
No
Name
82-57-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0234955
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003099
Role
alias
Source
TCMBank
Preferred
No
Name
C09049
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL45176
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL45176
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desmethoxykhellin
Role
alias
Source
TCMBank
Preferred
No
Name
Desmethoxykhellin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desmethoxykhellin
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_006549
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-430-3
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001493
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001707
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004275
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006843
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002319
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002251
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001707
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK02000029
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000332
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095626-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC100593
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_854963
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066603.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001751
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM310041
Role
alias
Source
TCMBank
Preferred
No
Name
ST5307139
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000453
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001796
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001340
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001766
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000351
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001227
Role
alias
Source
TCMBank
Preferred
No
Name
Visnagidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Visnagidin
Role
alias
Source
TCMBank
Preferred
No
Name
Visnagidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Visnagine
Role
alias
Source
HERB_v2
Preferred
No
Name
Visnagine
Role
alias
Source
TCMBank
Preferred
No
Name
Visnagine
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00120179
Role
alias
Source
TCMBank
Preferred
No
Name
visnagin
Role
alias
Source
TCMBank
Preferred
No
Name
兴安升麻;齿阿米
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XING AN SHENG MA;CHI A MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Bugbane;Tooth Ammi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
254932_ALDRICH4-Methoxy-7-methyl-5H-furo(3,2-g)(1)-benzopyran-5-one4-Methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one4-Methoxy-7-methylfuro(3,2-g)chromen-5-one4-methoxy-7-methyl-5-pyrano[3,2-f]benzofuranone4-methoxy-7-methyl-pyrano[3,2-f][1]benzoxol-5-one4-methoxy-7-methyl-pyrano[3,2-f]benzofuran-5-one4-methoxy-7-methylfuro[3,2-g]chromen-5-one5-19-06-00030 (Beilstein Handbook Reference)5-Methoxy-2-methylfuranochromone5H-Furo[3,2-g][1]benzopyran-5-one, 4-methoxy-7-methyl-82-57-5BRN 0234955BSPBio_003099C09049CHEMBL45176DesmethoxykhellinDivK1c_006549EINECS 201-430-3KBio1_001493KBio2_001707KBio2_004275KBio2_006843KBio3_002319KBioGR_002251KBioSS_001707LMPK02000029MEGxp0_000332NCGC00095626-01NSC100593Oprea1_854963SDCCGMLS-0066603.P001SPBio_001751SPECTRUM310041ST5307139SpecPlus_000453Spectrum2_001796Spectrum3_001340Spectrum4_001766Spectrum5_000351Spectrum_001227VisnagidinVisnagineZINC00120179兴安升麻;齿阿米XING AN SHENG MA;CHI A MIDahurian Bugbane;Tooth Ammi
Cross References
Trusted external identifiers retained for this final record.
Cas
82-57-5
Hit
C0577
Herb
HBIN048033
Npass
NPC190572
Tcmid
22537
Tcmsp
MOL004029
Sym Map
SMIT06014SMIT18192
Tcm Id
1172313714160171762085420855242262422724228
Pub Chem
6716
Tcmbank
TCMBANKIN000032TCMBANKIN051574
Itcmdb Generated
ITX-INGREDIENT-962B9E6B8384
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.96981
Jx
2.28105
Jy
2.41287
Bic
0.84456
Cic
0.11764
Phi
2.14003
Sic
0.97121
Log D
2.189
Sc 0
17
Sc 1
19
Sc 2
28
Alog P
2.189
Chi 0
11.9912
Chi 1
8.20271
Chi 2
7.55393
In Ch I
InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
Mol Wt
230.219
Pmi X
99.3581
Cas Id
82-57-5
Energy
59.08
Sc 3 C
7
Sc 3 P
40
Smiles
CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3
Zagreb
94
Chi 3 C
1.24098
Chi 3 P
6.51977
Chi V 0
9.44239
Chi V 1
5.19128
Chi V 2
3.83666
Kappa 1
12.0554
Kappa 2
4.59183
Kappa 3
1.96
Mol Log P
2.85622
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
62.486
Chi 3 Ch
0
Dipole X
-0.19335
Dipole Y
1.82957
Dipole Z
0.0004
Iac Mean
1.44655
In Ch Ikey
NZVQLVGOZRELTG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
44.24966644.2496663144.25
Suppress
1
Tcm Name
兴安升麻;齿阿米
Admet Bbb
-0.233
Chi V 3 C
0.48032
Chi V 3 P
2.73127
Es Sum D O
11.974
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
4
Hbd Count
0
Iac Total
39.057
Jurs Rasa
0.78187
Jurs Rncg
0.26518
Jurs Rncs
3.40964
Jurs Rpcg
0.25111
Jurs Rpcs
1.81951
Jurs Rpsa
0.21812
Jurs Sasa
381.189
Jurs Tasa
298.043
Jurs Tpsa
83.1454
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
64.6613
Shadow Xz
32.5514
Shadow Yz
24.1413
Shadow Nu
3.39976
Tcm Name2
XING AN SHENG MA;CHI A MI
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/8907.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
1.83976
Es Sum Aa N
0
Es Sum Aa O
5.306
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.822
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2571
Kappa 2 Am
3.54684
Kappa 3 Am
1.41952
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.039
Es Sum Aa Nh
0
Es Sum Aaa C
1.416
Es Sum Aas C
1.431
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.455
Es Sum Dss C
0.457
Es Sum S Ch3
3.264
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
21.1939
Jurs Dpsa 3
37.1016
Jurs Fnsa 1
0.4722
Jurs Fnsa 2
-0.6192
Jurs Fnsa 3
-0.07294
Jurs Fpsa 1
0.52779
Jurs Fpsa 2
0.40554
Jurs Fpsa 3
0.02439
Jurs Pnsa 1
179.997
Jurs Pnsa 2
-236.031
Jurs Pnsa 3
-27.8006
Jurs Ppsa 1
201.191
Jurs Ppsa 3
9.30097
Jurs Wnsa 1
68.613
Jurs Wnsa 2
-89.9723
Jurs Wnsa 3
-10.5973
Jurs Wpsa 1
76.6919
Jurs Wpsa 3
3.54542
Num Pi Bonds
0
Tcm Name En
Dahurian Bugbane;Tooth Ammi
Admet Psa 2 D
47.715
Es Count Aa N
0
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
2.189
Admet Ext Ppb
-1.83235
Drug Likeness
0.645
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
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
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.70543
Shadow Xyfrac
0.63026
Shadow Xzfrac
0.82758
Shadow Yzfrac
0.8
Strain Energy
22.96
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
230.058
Molecular Sasa
395.558
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5639
Shadow Ylength
8.87188
Shadow Zlength
3.40137
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3
Molecular Savol
352.259
Molecule Weight
230.23
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.97911
Admet Solubility
-3.79
Canonical Smiles
CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3
Herb Alias Names
82-57-5DesmethoxykhellinVisnagidinVisnagine4-Methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one5-Methoxy-2-methylfuranochromone4-methoxy-7-methylfuro[3,2-g]chromen-5-one4-Methoxy-7-methyl-furo[3,2-g]chromen-5-oneCHEMBL45176
Minimized Energy
36.12
Molecular Volume
173.55
Molecular Weight
230.22
Num Macro Chains
0
Molecular Formula
C13H10O4
Molecular Formula
C13H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6014.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
72.2907
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.977
Admet Ext Hepatotoxic
0.878879
Admet Unknown Alog P98
0
Molecular Surface Area
225.24
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
48.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
11.3312
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9082
Admet Ext Ppb Applicability#Mdpvalue
0.321527
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
10.7945
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.011673