Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 10Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16113
- Core Entity Id
- 21079
- Source Entity Count
- 1
- Preferred Name
- Daphnetin
- Name En
- Pubchem Id
- 5280569
- Smiles Canonical
- O=c1ccc2ccc(O)c(O)c2o1
- Molecular Formula
- C9H6O4
- Molecular Weight
- 178.1430
- Inchikey
- ATEFPOUAMCWAQS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
- Isomeric Smiles
- C1=CC(=C(C2=C1C=CC(=O)O2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2042
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4690
- Polar Surface Area
- 66.7600
- Molecular Volume
- 125.5300
- Alogp
- 1.4150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daphnetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daphnetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Daphnetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daphnetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daphnetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
回回豆;千金子;狼毒;瑞香花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI HUI DOU;QIAN JIN ZI;LANG DU;RUI XIANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gram Chickpea;Caper Euphorbia Seed;Chinese SteIIera.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7,8-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 7,8-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
486-35-1
Role
alias
Source
HERB_v2
Preferred
No
Name
486-35-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydroxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydroxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Dihydroxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydroxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Dihydroxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Dihydroxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-dihydroxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-dihydroxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnetol
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnetol
Role
alias
Source
itcmdb_public
Preferred
No
Name
TCMDC-125839
Role
alias
Source
HERB_v2
Preferred
No
Name
TCMDC-125839
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caphnetin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
caphnetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 7,8-dihydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4,8-Dihydroxy-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4,8-Dihydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-03-00211 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
630764_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-dihydroxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-dihydroxy-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC-5538
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-026334
Role
alias
Source
TCMBank
Preferred
No
Name
AK516453
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006290013
Role
alias
Source
TCMBank
Preferred
No
Name
BC216210
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0009372
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002488
Role
alias
Source
TCMBank
Preferred
No
Name
C03093
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17313
Role
alias
Source
TCMBank
Preferred
No
Name
COUMARIN, 7,8-DIHYDROXY-
Role
alias
Source
TCMBank
Preferred
No
Name
D5564_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006960
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-632-8
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0000106
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100330
Role
alias
Source
TCMBank
Preferred
No
Name
HSCI1_000053
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001904
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001708
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001808
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-D-5564
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000330
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015349-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 633563
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_044324
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308908
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000864
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000784
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001254
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00057753
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC21992842
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
回回豆;千金子;狼毒;瑞香花HUI HUI DOU;QIAN JIN ZI;LANG DU;RUI XIANG HUAGram Chickpea;Caper Euphorbia Seed;Chinese SteIIera.2H-1-Benzopyran-2-one, 7,8-dihydroxy-486-35-17,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE7,8-Dihydroxy-2H-1-benzopyran-2-one7,8-Dihydroxy-2H-chromen-2-one7,8-Dihydroxycoumarin7,8-dihydroxychromen-2-oneDaphnetolTCMDC-125839Caphnetin2H-1-Benzopyran-2-one, 7,8-dihydroxy- (9CI)4,8-Dihydroxy-2H-chromen-2-one4,8-Dihydroxycoumarin5-18-03-00211 (Beilstein Handbook Reference)630764_ALDRICH7,8-dihydroxy-2-chromenoneAC-5538AIDS-026334AK516453AKOS006290013BC216210BRN 0009372BSPBio_002488C03093CHEBI:17313COUMARIN, 7,8-DIHYDROXY-D5564_SIGMADivK1c_006960EINECS 207-632-8EU-0000106EU-0100330HSCI1_000053InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12KBio1_001904KBio3_001708KBioGR_001808Lopac-D-5564Lopac0_000330NCGC00015349-01NSC 633563Oprea1_044324ST5308908SpecPlus_000864Spectrum3_000784Spectrum4_001254ZINC00057753ZINC21992842
Cross References
Trusted external identifiers retained for this final record.
Cas
486-35-1
Hit
C1284
Herb
HBIN022677HBIN019641HBIN022681
Npass
NPC73738
Tcmid
464425180
Tcmsp
MOL005118
Sym Map
SMIT14897SMIT02447SMIT06920
Tcm Id
5163155921559315594155951559615597155981559918040180411804218043180441804518046196431988621942223022230322304223055924
Pub Chem
5280569
Tcmbank
TCMBANKIN052351TCMBANKIN017332TCMBANKIN058178
Etcm Ingredient
Daphnetin
Itcmdb Generated
ITX-INGREDIENT-116295674ED2ITX-INGREDIENT-FB07B7410AD0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2389
Jx
2.53183
Jy
2.67175
Bic
0.76246
Cic
0.46153
Phi
1.73369
Sic
0.87527
Log D
1.359
Sc 0
13
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
1.415
Chi 0
9.42228
Chi 1
6.18154
Chi 2
5.7559
In Ch I
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
Mol Wt
178.143
Pmi X
44.895
Energy
17.65
Sc 3 C
5
Sc 3 P
26
Smiles
c1(O[H])c2c(C([H])=C([H])C(=O)O2)c([H])c([H])c1O[H]
Zagreb
68
Chi 3 C
1.01957
Chi 3 P
4.876
Chi V 0
6.52032
Chi V 1
3.63095
Chi V 2
2.60607
Kappa 1
9.55102
Kappa 2
3.63
Kappa 3
1.77514
Mol Log P
1.204200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
45.011
Chi 3 Ch
0
Dipole X
3.02769
Dipole Y
3.77012
Dipole Z
0.00157
Iac Mean
1.50902
In Ch Ikey
ATEFPOUAMCWAQS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
回回豆;千金子;狼毒;瑞香花
Admet Bbb
-0.79
Chi V 3 C
0.30292
Chi V 3 P
1.74227
Es Sum D O
10.787
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
2
Iac Total
28.6715
Jurs Rasa
0.48041
Jurs Rncg
0.26126
Jurs Rncs
12.261
Jurs Rpcg
0.43122
Jurs Rpcs
4.06194
Jurs Rpsa
0.51958
Jurs Sasa
316.729
Jurs Tasa
152.162
Jurs Tpsa
164.567
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
48.9409
Shadow Xz
27.364
Shadow Yz
19.4604
Shadow Nu
2.96037
Tcm Name2
HUI HUI DOU;QIAN JIN ZI;LANG DU;RUI XIANG HUA
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/1908.mol2
Reference
4, 6, 556, 658, 5501, 5507
Chi V 3 Ch
0
Dipole Mag
4.83537
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
18.396
Es Sum Ss O
4.707
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.12392
Kappa 2 Am
2.77428
Kappa 3 Am
1.26699
Num Hdonors
2
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
2.879
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.14
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.763
Es Sum Dss C
-0.562
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
-180.991
Jurs Dpsa 3
58.9574
Jurs Fnsa 1
0.78571
Jurs Fnsa 2
-1.07703
Jurs Fnsa 3
-0.16799
Jurs Fpsa 1
0.21428
Jurs Fpsa 2
0.14437
Jurs Fpsa 3
0.01815
Jurs Pnsa 1
248.86
Jurs Pnsa 2
-341.124
Jurs Pnsa 3
-53.206
Jurs Ppsa 1
67.8689
Jurs Ppsa 3
5.75139
Jurs Wnsa 1
78.821
Jurs Wnsa 2
-108.044
Jurs Wnsa 3
-16.8519
Jurs Wpsa 1
21.496
Jurs Wpsa 3
1.82163
Num Pi Bonds
0
Tcm Name En
Gram Chickpea;Caper Euphorbia Seed;Chinese SteIIera.
Admet Psa 2 D
67.861
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
2
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
4
Num H Donors
2
Admet Alog P98
1.415
Admet Ext Ppb
-6.3471
Drug Likeness
0.469
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
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
6
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
2.10169
Shadow Xyfrac
0.65818
Shadow Xzfrac
0.79956
Shadow Yzfrac
0.77477
Strain Energy
18.5
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
178.027
Molecular Sasa
327.409
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0655
Shadow Ylength
7.38729
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C2=C1C=CC(=O)O2)O)O
Molecular Savol
294.341
Molecule Weight
178.14178.15
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.87219
Admet Solubility
-1.763
Canonical Smiles
C1=CC(=C(C2=C1C=CC(=O)O2)O)O
Herb Alias Names
486-35-17,8-DihydroxycoumarinDaphnetol7,8-Dihydroxy-2H-chromen-2-one7,8-Dihydroxy-2H-1-benzopyran-2-one7,8-dihydroxychromen-2-one2H-1-Benzopyran-2-one, 7,8-dihydroxy-7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONETCMDC-125839
Minimized Energy
-0.85
Molecular Weight
178.030
Molecular Volume
125.53
Molecular Weight
178.142
Molecule Formula
C9H6O4
Num Macro Chains
0
Molecular Formula
C9H6O4
Molecular Formula
C9H6O4
Molecular Formula
C9H6O4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.146
Admet Ext Hepatotoxic
-2.47233
Admet Unknown Alog P98
0
Molecular Surface Area
162.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.368
Admet Ext Ppb Applicability#Md
11.5496
Fda Maximum Daily Dose (Fdamdd)
0.047
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.80918
Admet Ext Ppb Applicability#Mdpvalue
0.228564
Molecular Fractional Polar Surface Area
0.411
Admet Ext Hepatotoxic Applicability#Md
8.33542
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.152983
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.775122
Quantitative Estimate Of Drug Likeness（Qed）
0.469