Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7659
- Core Entity Id
- 11694
- Source Entity Count
- 1
- Preferred Name
- Isoscopoletin
- Name En
- Pubchem Id
- 69894
- Smiles Canonical
- COC1=C(C=C2C=CC(=O)OC2=C1)O
- Molecular Formula
- C10H8O4
- Molecular Weight
- 192.1700
- Inchikey
- SYTYLPHCLSSCOJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3
- Isomeric Smiles
- COC1=C(C=C2C=CC(=O)OC2=C1)O
- Cas Id
- Ob Score
- 23.4570
- Mol Logp
- 1.5072
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6950
- Polar Surface Area
- 55.7600
- Molecular Volume
- 143.0300
- Alogp
- 1.6410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoscopoletin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-Hydroxy-7-methylcoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxy-7-methylcoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-hydroxy-7-methylcoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoscopoletin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoscopoletin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoscopoletin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoscopoletin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoscopoletin;6-Hydroxy-7-methoxy-2H-chromen-2-one;6-hydroxy-7-methoxy coumarin;6-hydroxy-7-methylcoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
紫花地丁;前胡;北沙蔘;柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Capillary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Viola yedoensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17795_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxy-7-methoxy-2-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxy-7-methoxy-2-benzopyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxy-7-methoxy-2-benzopyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxy-7-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxy-7-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-7-methoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7-methoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-7-methoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-7-methoxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7-methoxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-7-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxyesculetin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxyesculetin
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxyesculetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methyl esculetin
Role
alias
Source
TCMBank
Preferred
No
Name
776-86-3
Role
alias
Source
TCMBank
Preferred
No
Name
776-86-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
776-86-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS026314
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81484
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81484
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 212-282-4
Role
alias
Source
TCMBank
Preferred
No
Name
Esculetin 7-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Isoscopoletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoscopoletin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoscopoletine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoscopoletine
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00163577-01
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331501
Role
alias
Source
TCMBank
Preferred
No
Name
isoscopoletin
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);9.化痰止咳平喘药(34-34);13.补虚药(60-62);1.解表药
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;cough-suppressing and panting-calming medicinal;tonifying and replenishing medicinal;exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30);2.清化热痰药(15-15);4.补阴药(17-17);2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal;clearing and heat-phlegm resolving medicinal;yin-tonifying medicinal;wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
7-Methyl Esculetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
黄蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-Hydroxy-7-methylcoumarinIsoscopoletin;6-Hydroxy-7-methoxy-2H-chromen-2-one;6-hydroxy-7-methoxy coumarin;6-hydroxy-7-methylcoumarin紫花地丁;前胡;北沙蔘;柴胡茵陈蒿YIN CHEN HAOCapillary WormwoodViola yedoensis17795_FLUKA2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-6-Hydroxy-7-methoxy-2-benzopyrone6-Hydroxy-7-methoxycoumarin6-hydroxy-7-methoxy-2-chromenone6-hydroxy-7-methoxy-2H-chromen-2-one6-hydroxy-7-methoxy-coumarin6-hydroxy-7-methoxychromen-2-one7-Methoxyesculetin7-Methyl esculetin776-86-3AIDS026314CHEBI:81484EINECS 212-282-4Esculetin 7-methyl etherIsoscopoletineNCGC00163577-01ST53315012.清热药(64-64);9.化痰止咳平喘药(34-34);13.补虚药(60-62);1.解表药heat-clearing medicinal;cough-suppressing and panting-calming medicinal;tonifying and replenishing medicinal;exterior-releasing medicinal3.清热解毒药(30-30);2.清化热痰药(15-15);4.补阴药(17-17);2.发散风热药(12-12)heat-clearing and detoxicating medicinal;clearing and heat-phlegm resolving medicinal;yin-tonifying medicinal;wind-heat dispersing黄蒿HUANG HAOVirgate Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
776-86-3
Herb
HBIN012408HBIN012411HBIN012413HBIN031229
Npass
NPC139548NPC14177
Tcmid
10481116993626538713
Tcmsp
MOL000339
Sym Map
SMIT02960
Tcm Id
107581548116793
Pub Chem
69894
Tcmbank
TCMBANKIN015870TCMBANKIN039670TCMBANKIN054844TCMBANKIN061552TCMBANKIN005013
Itcmdb Generated
ITX-INGREDIENT-1AE23B4AADC8ITX-INGREDIENT-3A1C5A0561BFITX-INGREDIENT-6D010C7A1171ITX-INGREDIENT-FCA92E8CD5B1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.42447
Jy
2.56736
Bic
0.78177
Cic
0.42857
Phi
2.16638
Sic
0.88743
Log D
0.958
Sc 0
14
Sc 1
15
Sc 2
21
Type
Blood ingredients,Other ingredients
Alog P
1.641
Chi 0
10.1294
Chi 1
6.7027
Chi 2
6.05539
In Ch I
InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3
Mol Wt
192.17
Pmi X
46.7217
Energy
17.77
Sc 3 C
5
Sc 3 P
27
Smiles
COC1=C(C=C2C=CC(=O)OC2=C1)Oc1(OC([H])([H])[H])c([H])c(C([H])=C([H])C(=O)O2)c2c([H])c1O[H]
Zagreb
72
37 Flag
37
Chi 3 C
1.02437
Chi 3 P
5.01118
Chi V 0
7.48135
Chi V 1
4.01373
Chi V 2
2.81631
C Count
10
Kappa 1
10.5155
Kappa 2
4.24489
Kappa 3
2.17283
Mol Log P
1.5072
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
49.781
Chi 3 Ch
0
Dipole X
1.26067
Dipole Y
4.61668
Dipole Z
0.00067
Iac Mean
1.49491
In Ch Ikey
SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.45723.4574068323.457407
Suppress
0
Tcm Name
紫花地丁;前胡;北沙蔘;柴胡茵陈蒿银线草
Admet Bbb
-0.533
Chi V 3 C
0.31384
Chi V 3 P
1.92081
Es Sum D O
10.869
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
3
Hbd Count
1
Iac Total
32.8882
Jurs Rasa
0.5779
Jurs Rncg
0.27441
Jurs Rncs
12.8782
Jurs Rpcg
0.43986
Jurs Rpcs
4.24951
Jurs Rpsa
0.42209
Jurs Sasa
340.196
Jurs Tasa
196.602
Jurs Tpsa
143.594
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
54.0355
Shadow Xz
30.1123
Shadow Yz
19.5907
Shadow Nu
3.20719
Tcm Name2
YIN CHEN HAOYIN XIAN CAO
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/紫花地丁/structure/isoscopoletin.mol2/TCM_database/2007_3d_all/10482.mol2/TCM_database/2007_3d_all/11702.mol2
Reference
2660, 1385
Chi V 3 Ch
0
Dipole Mag
4.78572
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
9.412
Es Sum Ss O
9.784
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.08023
Kappa 2 Am
3.34015
Kappa 3 Am
1.61422
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.961
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.357
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.932
Es Sum Dss C
-0.443
Es Sum S Ch3
1.458
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-22.3476
Jurs Dpsa 3
51.1598
Jurs Fnsa 1
0.53284
Jurs Fnsa 2
-0.69539
Jurs Fnsa 3
-0.12647
Jurs Fpsa 1
0.46715
Jurs Fpsa 2
0.30847
Jurs Fpsa 3
0.02391
Jurs Pnsa 1
181.272
Jurs Pnsa 2
-236.568
Jurs Pnsa 3
-43.023
Jurs Ppsa 1
158.924
Jurs Ppsa 3
8.13683
Jurs Wnsa 1
61.668
Jurs Wnsa 2
-80.4796
Jurs Wnsa 3
-14.6363
Jurs Wpsa 1
54.0654
Jurs Wpsa 3
2.76812
Num Pi Bonds
0
Tcm Name En
Capillary WormwoodJapanise ChloranthusViola yedoensis
Level1 Name
2.清热药(64-64);9.化痰止咳平喘药(34-34);13.补虚药(60-62);1.解表药
Level2 Name
3.清热解毒药(30-30);2.清化热痰药(15-15);4.补阴药(17-17);2.发散风热药(12-12)
Admet Psa 2 D
55.976
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
1
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
1
Admet Alog P98
1.641
Admet Ext Ppb
-4.17317
Drug Likeness
0.695
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
1
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
8
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
2.31412
Shadow Xyfrac
0.66889
Shadow Xzfrac
0.81212
Shadow Yzfrac
0.77777
Strain Energy
18.89
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
192.042
Molecular Sasa
353.96
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9049
Shadow Ylength
7.40789
Shadow Zlength
3.40015
Level1 Name En
heat-clearing medicinal;cough-suppressing and panting-calming medicinal;tonifying and replenishing medicinal;exterior-releasing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal;clearing and heat-phlegm resolving medicinal;yin-tonifying medicinal;wind-heat dispersing
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2C=CC(=O)OC2=C1)O
Molecular Savol
316.027
Molecule Weight
192.18
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.20822
Admet Solubility
-2.312
Canonical Smiles
COC1=C(C=C2C=CC(=O)OC2=C1)O
Herb Alias Names
Isoscopoletin776-86-36-Hydroxy-7-methoxycoumarin6-hydroxy-7-methoxy-2H-chromen-2-one7-Methoxyesculetin6-hydroxy-7-methoxychromen-2-one2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-IsoscopoletineCHEBI:814846-Hydroxy-7-methoxy-2-benzopyrone
Minimized Energy
-1.12
Molecular Volume
143.03
Molecular Weight
192.168192.17g/mol
Molecule Formula
C10H8O4
Num Macro Chains
0
Molecular Formula
C10H8O4
Molecular Formula
C10H8O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.699
Admet Ext Hepatotoxic
-3.02879
Admet Unknown Alog P98
0
Molecular Surface Area
186.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.257
Admet Ext Ppb Applicability#Md
11.0418
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7218
Admet Ext Ppb Applicability#Mdpvalue
0.464973
Molecular Fractional Polar Surface Area
0.299
Admet Ext Hepatotoxic Applicability#Md
10.0365
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00532
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.083161