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
Experiment: 1Herb: 12Ingredient: 1Reference: 7Target: 12Links: 32
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8429
- Core Entity Id
- 12538
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxycoumarin
- Name En
- Pubchem Id
- 5281426
- Smiles Canonical
- C1=CC(=CC2=C1C=CC(=O)O2)O
- Molecular Formula
- C9H6O3
- Molecular Weight
- 162.1440
- Inchikey
- ORHBXUUXSCNDEV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
- Isomeric Smiles
- C1=CC(=CC2=C1C=CC(=O)O2)O
- Cas Id
- 93-35-6
- Ob Score
- 25.3565
- Mol Logp
- 1.4986
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5970
- Polar Surface Area
- 46.5300
- Molecular Volume
- 113.8700
- Alogp
- 1.6570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxycoumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-hydroxy coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxycoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxycoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-Hydroxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Oxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Oxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxycoumarine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxycoumarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
93-35-6
Role
alias
Source
HERB_v2
Preferred
No
Name
93-35-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrangin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrangin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrangine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrangine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skimmetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skimmetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Skimmetine
Role
alias
Source
HERB_v2
Preferred
No
Name
Skimmetine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Umbelliferone
Role
alias
Source
HERB_v2
Preferred
No
Name
Umbelliferone
Role
alias
Source
itcmdb_public
Preferred
No
Name
熏倒牛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUN DAO NIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Heterostemonous Biebersteinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
umbelliferone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus wilsonii Tanaka
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
千金子;当归;独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Euphorbia lathyris L;Angelica sinensis;Angelica pubescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13);13.补虚药(60-62);15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal;tonifying and replenishing medicinal;wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7);3.补血药 (6-7);1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal;blood-tonifying medicinal;wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
前胡; 枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Peucedanum praeruptorum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIAN HU; ZHI KE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34) 5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal; qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-01-00386 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
7 HC
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
93979_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000219
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-38054
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-005662
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0127683
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002362
Role
alias
Source
TCMBank
Preferred
No
Name
C09315
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3591
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27510
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 7-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-240-3
Role
alias
Source
TCMBank
Preferred
No
Name
H24003_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001582
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000814
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095801-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001646
Role
alias
Source
TCMBank
Preferred
No
Name
NSC19790
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066941.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002083
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM231084
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308216
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001962
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000751
Role
alias
Source
TCMBank
Preferred
No
Name
Umbelliferon
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00058111
Role
alias
Source
TCMBank
Preferred
No
Name
beta-umbelliferone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-hydroxy coumarin7-Hydroxy-2H-chromen-2-one7-Oxycoumarin7-hydroxycoumarine93-35-6HydranginHydrangineSkimmetinSkimmetineUmbelliferone熏倒牛XUN DAO NIUHeterostemonous Biebersteinia香橼Citrus wilsonii TanakaXIANG YUAN5.理气药(22-22)qi-regulating medicinal千金子;当归;独活Euphorbia lathyris L;Angelica sinensis;Angelica pubescens3.泻下药(13-13);13.补虚药(60-62);15.祛风湿药(23-26)purgative medicinal;tonifying and replenishing medicinal;wind-dampness dispelling medicinal3.峻下逐水药(7-7);3.补血药 (6-7);1.祛风湿散寒药(13-13)drastic (purgative) water-expelling medicinal;blood-tonifying medicinal;wind-dampness dispelling and cold dispersing medicinal前胡; 枳壳Peucedanum praeruptorumQIAN HU; ZHI KE9.化痰止咳平喘药(34-34) 5.理气药(22-22)cough-suppressing and panting-calming medicinal; qi-regulating medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal2H-1-Benzopyran-2-one, 7-hydroxy-5-18-01-00386 (Beilstein Handbook Reference)7 HC7-hydroxy-2-chromenone7-hydroxy-2H-1-benzopyran-2-one7-hydroxychromen-2-one93979_FLUKAACon1_000219AI3-38054AIDS-005662BRN 0127683BSPBio_002362C09315CCRIS 3591CHEBI:27510Coumarin, 7-hydroxy-EINECS 202-240-3H24003_ALDRICHInChI=1/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10KBio3_001582MEGxp0_000814NCGC00095801-01NCI60_001646NSC19790SDCCGMLS-0066941.P001SPBio_002083SPECTRUM231084ST5308216Spectrum2_001962Spectrum3_000751UmbelliferonZINC00058111beta-umbelliferone
Cross References
Trusted external identifiers retained for this final record.
Cas
93-35-6
Herb
HBIN013274HBIN044177
Npass
NPC247553
Tcmid
22179331933541438415
Tcmsp
MOL002558MOL003875
Sym Map
SMIT01654SMIT04777SMIT05882
Tcm Id
280
Pub Chem
5281426
Tcmbank
TCMBANKIN052114TCMBANKIN032845TCMBANKIN056525TCMBANKIN057825TCMBANKIN058264
Etcm Ingredient
7-hydroxy coumarin
Itcmdb Generated
ITX-INGREDIENT-BF02E093A10FITX-INGREDIENT-5D703965D81DITX-INGREDIENT-1663EC040AB7ITX-INGREDIENT-E8D884D56D74ITX-INGREDIENT-7EA5F484F1B2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
2.45179
Jy
2.56662
Bic
0.77978
Cic
0.33333
Phi
1.53198
Sic
0.90701
Log D
0.975
Sc 0
12
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
1.657
Chi 0
8.55204
Chi 1
5.75402
Chi 2
5.3566
In Ch I
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Mol Wt
162.144
Pmi X
30.6469
Cas Id
93-35-6
Energy
17.45
Sc 3 C
4
Sc 3 P
22
Smiles
c1([H])c(O[H])c([H])c(OC(=O)C([H])=C2[H])c2c1[H]
Zagreb
62
37 Flag
37
Chi 3 C
0.91068
Chi 3 P
4.13741
Chi V 0
6.15046
Chi V 1
3.48469
Chi V 2
2.47656
C Count
9
Kappa 1
8.59171
Kappa 2
3.39506
Kappa 3
1.8595
Mol Log P
1.4986
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
43.317
Chi 3 Ch
0
Dipole X
-2.86948
Dipole Y
3.06468
Dipole Z
0.0006
Iac Mean
1.45914
In Ch Ikey
ORHBXUUXSCNDEV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.3565404625.35654046;27.37095811
Suppress
0
Tcm Name
熏倒牛
Admet Bbb
-0.386
Chi V 3 C
0.2649
Chi V 3 P
1.60667
Es Sum D O
10.746
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
2
Hbd Count
1
Iac Total
26.2647
Jurs Rasa
0.56833
Jurs Rncg
0.35255
Jurs Rncs
18.0564
Jurs Rpcg
0.60851
Jurs Rpcs
5.87892
Jurs Rpsa
0.43166
Jurs Sasa
300.88
Jurs Tasa
171.001
Jurs Tpsa
129.879
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
45.3933
Shadow Xz
27.4535
Shadow Yz
16.2158
Shadow Nu
2.97005
Tcm Name2
XUN DAO NIU
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/8725.mol2
Reference
4, 207, 324, 556, 571, 658, 660, 3058, 3069, 4454, 4502, 4722, 5048, 5501
Chi V 3 Ch
0
Dipole Mag
4.19835
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
9.059
Es Sum Ss O
4.826
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.21265
Kappa 2 Am
2.54882
Kappa 3 Am
1.30693
Num Hdonors
1
Num Chains
2
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
4.645
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.298
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.999
Es Sum Dss C
-0.41
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
-177.701
Jurs Dpsa 3
44.95
Jurs Fnsa 1
0.7953
Jurs Fnsa 2
-0.81396
Jurs Fnsa 3
-0.13478
Jurs Fpsa 1
0.20469
Jurs Fpsa 2
0.0977
Jurs Fpsa 3
0.01462
Jurs Pnsa 1
239.29
Jurs Pnsa 2
-244.904
Jurs Pnsa 3
-40.55
Jurs Ppsa 1
61.5892
Jurs Ppsa 3
4.39996
Jurs Wnsa 1
71.9976
Jurs Wnsa 2
-73.6865
Jurs Wnsa 3
-12.2007
Jurs Wpsa 1
18.5309
Jurs Wpsa 3
1.32385
Num Pi Bonds
0
Tcm Name En
Heterostemonous Biebersteinia
Level1 Name
5.理气药(22-22)
Level2 Name
3.峻下逐水药(7-7);3.补血药 (6-7);1.祛风湿散寒药(13-13)
Admet Psa 2 D
47.046
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
1
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
3
Num H Donors
1
Admet Alog P98
1.657
Admet Ext Ppb
-5.00076
Drug Likeness
0.597
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
11
Organic Count
12
Rad Of Gyration
2.03828
Shadow Xyfrac
0.71997
Shadow Xzfrac
0.79956
Shadow Yzfrac
0.76388
Strain Energy
18.06
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
162.032
Molecular Sasa
317.774
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0985
Shadow Ylength
6.24336
Shadow Zlength
3.40008
Level1 Name En
qi-regulating medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal;blood-tonifying medicinal;wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC2=C1C=CC(=O)O2)O
Molecular Savol
285.209
Molecule Weight
160.18
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.18989
Admet Solubility
-2.179
Canonical Smiles
C1=CC(=CC2=C1C=CC(=O)O2)O
Herb Alias Names
Umbelliferone93-35-67-Hydroxy-2H-chromen-2-oneHydranginSkimmetin7-hydroxycoumarineHydrangineSkimmetine7-Oxycoumarin
Minimized Energy
-0.61
Molecular Weight
162.030
Molecular Volume
113.87
Molecular Weight
162.142
Molecule Formula
C9H6O3
Num Macro Chains
0
Molecular Formula
C9H6O3
Molecular Formula
C9H6O3
Molecular Formula
C9H6O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.618
Admet Ext Hepatotoxic
-1.34425
Admet Unknown Alog P98
0
Molecular Surface Area
150.89
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
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.267
Admet Ext Ppb Applicability#Md
11.5292
Fda Maximum Daily Dose (Fdamdd)
0.191
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.3153
Admet Ext Ppb Applicability#Mdpvalue
0.236532
Molecular Fractional Polar Surface Area
0.308
Admet Ext Hepatotoxic Applicability#Md
8.30261
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.282373
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.787988
Quantitative Estimate Of Drug Likeness（Qed）
0.597