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
- 50814
- Core Entity Id
- 93825
- Source Entity Count
- 1
- Preferred Name
- Ayapanin
- Name En
- Pubchem Id
- 10748
- Smiles Canonical
- COc1ccc2ccc(=O)oc2c1
- Molecular Formula
- C10H8O3
- Molecular Weight
- 176.1710
- Inchikey
- LIIALPBMIOVAHH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)C=CC(=O)O2
- Cas Id
- Ob Score
- 41.5499
- Mol Logp
- 1.8016
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6220
- Polar Surface Area
- 35.5300
- Molecular Volume
- 131.3600
- Alogp
- 1.8830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ayapanin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-methoxy coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-methoxy coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methoxycoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ayapanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ayapanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ayapanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
herniarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
刘寄奴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
阿亚潘泽兰; 鸭脚艾; 中国绣球; 与装云翔; 播娘蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A YA PAN ZE LAN; YA JIAO AI; ZHONG GUO XIU QIU; YU ZHUANG YUN XIANG; BO NIANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ayapana Eupatorium*; GhostpIant Wormwood ; Chinese Hydrangea; Pinnate Rue*; Flixweed Tansymustard Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Herba Artemisiae Anomalae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-BENZOPYRAN-2-ON
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-01-00387 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
531-59-9
Role
alias
Source
HERB_v2
Preferred
No
Name
531-59-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
531-59-9
Role
alias
Source
TCMBank
Preferred
No
Name
64951_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_002037
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS026313
Role
alias
Source
TCMBank
Preferred
No
Name
Ayapanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ayapanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ayapanin220337_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0141728
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001706
Role
alias
Source
TCMBank
Preferred
No
Name
C09268
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarin, 7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarin, 7-methoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006418
Role
alias
Source
TCMBank
Preferred
No
Name
E, 7-METHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-513-3
Role
alias
Source
TCMBank
Preferred
No
Name
Herniarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Herniarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Herniarin
Role
alias
Source
TCMBank
Preferred
No
Name
Herniarin (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Herniarine
Role
alias
Source
TCMBank
Preferred
No
Name
Herniarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Herniarine
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio1_001362
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000872
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003440
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006008
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001206
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002056
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000872
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000150
Role
alias
Source
TCMBank
Preferred
No
Name
METHOXYCOURMARIN, 7-
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574914
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl umbelliferyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Methylumbelliferone
Role
alias
Source
TCMBank
Preferred
No
Name
Methylumbelliferone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylumbelliferone
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00095528-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC404559
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066524.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156201
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000615
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM210874
Role
alias
Source
TCMBank
Preferred
No
Name
ST5406549
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000322
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000398
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000263
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001558
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000156
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000392
Role
alias
Source
TCMBank
Preferred
No
Name
W515809_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00391177
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-methoxy coumarin7-methoxycoumarinherniarin刘寄奴阿亚潘泽兰; 鸭脚艾; 中国绣球; 与装云翔; 播娘蒿A YA PAN ZE LAN; YA JIAO AI; ZHONG GUO XIU QIU; YU ZHUANG YUN XIANG; BO NIANG HAOAyapana Eupatorium*; GhostpIant Wormwood ; Chinese Hydrangea; Pinnate Rue*; Flixweed Tansymustard SeedHerba Artemisiae Anomalae2H-1-BENZOPYRAN-2-ON5-18-01-00387 (Beilstein Handbook Reference)531-59-964951_FLUKA7-Methoxy-2H-1-benzopyran-2-one7-Methoxy-2H-chromen-2-one7-methoxy-2-chromenone7-methoxychromen-2-oneACon1_002037AIDS026313Ayapanin220337_ALDRICHBRN 0141728BSPBio_001706C09268Coumarin, 7-methoxy-Coumarin, 7-methoxy- (8CI)DivK1c_006418E, 7-METHOXY-EINECS 208-513-3Herniarin (6CI)HerniarineKBio1_001362KBio2_000872KBio2_003440KBio2_006008KBio3_001206KBioGR_002056KBioSS_000872MEGxp0_000150METHOXYCOURMARIN, 7-MLS000574914Methyl umbelliferyl etherMethylumbelliferoneNCGC00095528-01NSC404559SDCCGMLS-0066524.P001SMR000156201SPBio_000615SPECTRUM210874ST5406549SpecPlus_000322Spectrum2_000398Spectrum3_000263Spectrum4_001558Spectrum5_000156Spectrum_000392W515809_ALDRICHZINC003911778.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
531-59-9
Herb
HBIN013340HBIN017418HBIN029182
Npass
NPC265547NPC66705
Tcmid
32995359869451
Tcmsp
MOL004617
Sym Map
SMIT06506
Tcm Id
15994160161615716454
Pub Chem
10748
Tcmbank
TCMBANKIN035930TCMBANKIN052883TCMBANKIN061880
Etcm Ingredient
7-methoxycoumarin
Itcmdb Generated
ITX-INGREDIENT-076BF1B5D2E3ITX-INGREDIENT-4BE7C79206DEITX-INGREDIENT-925E00013010
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
2.36462
Jy
2.49031
Bic
0.79868
Cic
0.30769
Phi
1.96137
Sic
0.91684
Log D
1.883
Sc 0
13
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
1.883
Chi 0
9.25914
Chi 1
6.29202
Chi 2
5.52571
In Ch I
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
Mol Wt
176.171
Pmi X
30.90340.1959
Energy
17.5818.23
Sc 3 C
4
Sc 3 P
24
Smiles
C([H])([H])([H])Oc1c([H])c2c(C([H])=C([H])C(=O)O2)c([H])c1[H]COC1=CC2=C(C=C1)C=CC(=O)O2c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([H])c1OC([H])([H])[H]
Zagreb
66
37 Flag
37
Chi 3 C
0.82613
Chi 3 P
4.56118
Chi V 0
7.11149
Chi V 1
3.87346
Chi V 2
2.65818
C Count
10
Kappa 1
9.55102
Kappa 2
4.02216
Kappa 3
2.08333
Mol Log P
1.8016
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
48.086
Chi 3 Ch
0
Dipole X
-1.47815-2.86353
Dipole Y
-0.82846-2.45921
Dipole Z
00.00053
Iac Mean
1.44116
In Ch Ikey
LIIALPBMIOVAHH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.5499016441.54990241.55
Suppress
0
Tcm Name
刘寄奴阿亚潘泽兰; 鸭脚艾; 中国绣球; 与装云翔; 播娘蒿
Admet Bbb
-0.128
Chi V 3 C
0.25841
Chi V 3 P
1.83025
Es Sum D O
10.875
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
3
Hbd Count
0
Iac Total
30.2645
Jurs Rasa
0.689840.69007
Jurs Rncg
0.34533
Jurs Rncs
8.140258.21425
Jurs Rpcg
0.55556
Jurs Rpcs
5.098995.63572
Jurs Rpsa
0.309920.31015
Jurs Sasa
329.001329.11
Jurs Tasa
227.035
Jurs Tpsa
101.967102.075
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
50.172750.5494
Shadow Xz
28.160631.7072
Shadow Yz
16.312119.6059
Shadow Nu
3.01593.35006
Tcm Name2
A YA PAN ZE LAN; YA JIAO AI; ZHONG GUO XIU QIU; YU ZHUANG YUN XIANG; BO NIANG HAO
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/3810.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/herniarin.mol2
Reference
6, 660, 1521, 3069, 5508
Chi V 3 Ch
0
Dipole Mag
2.869252.98096
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
0
Es Sum Ss O
9.968
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.16205
Kappa 2 Am
3.12395
Kappa 3 Am
1.51667
Num Hdonors
0
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
5.357
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.119
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.12
Es Sum Dss C
-0.347
Es Sum S Ch3
1.571
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-78.4059-81.1953
Jurs Dpsa 3
37.136237.4759
Jurs Fnsa 1
0.619110.62339
Jurs Fnsa 2
-0.62614-0.63047
Jurs Fnsa 3
-0.09179-0.09198
Jurs Fpsa 1
0.37660.38088
Jurs Fpsa 2
0.196880.19912
Jurs Fpsa 3
0.021090.02189
Jurs Pnsa 1
203.758205.098
Jurs Pnsa 2
-206.068-207.424
Jurs Pnsa 3
-30.1958-30.2698
Jurs Ppsa 1
123.903125.352
Jurs Ppsa 3
6.940447.2061
Jurs Wnsa 1
67.058867.4776
Jurs Wnsa 2
-67.8192-68.2427
Jurs Wnsa 3
-9.93445-9.96211
Jurs Wpsa 1
40.764241.2546
Jurs Wpsa 3
2.283412.3716
Num Pi Bonds
0
Tcm Name En
Ayapana Eupatorium*; GhostpIant Wormwood ; Chinese Hydrangea; Pinnate Rue*; Flixweed Tansymustard SeedHerba Artemisiae Anomalae
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
35.16
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
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
3
Num H Donors
0
Admet Alog P98
1.883
Admet Ext Ppb
-1.34025
Drug Likeness
0.622
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
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
2.089622.11122
Shadow Xyfrac
0.677750.7108
Shadow Xzfrac
0.807690.81871
Shadow Yzfrac
0.774190.79279
Strain Energy
18.4919.1
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
176.047
Molecular Sasa
344.324
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.254311.3904
Shadow Ylength
6.19697.27339
Shadow Zlength
3.400053.40007
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=C1)C=CC(=O)O2
Molecular Savol
306.895
Molecule Weight
176.18
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.81283
Admet Solubility
-2.822
Canonical Smiles
COC1=CC2=C(C=C1)C=CC(=O)O2
Herb Alias Names
7-MethoxycoumarinHerniarin531-59-97-Methoxy-2H-chromen-2-oneAyapaninMethylumbelliferoneHerniarine7-methoxychromen-2-one7-Methoxy-2H-1-benzopyran-2-oneCoumarin, 7-methoxy-
Minimized Energy
-0.87-0.91
Molecular Weight
176.050
Molecular Volume
131.36131.71
Molecular Weight
176.169176.17 g/mol
Num Macro Chains
0
Molecular Formula
C10H8O3
Molecular Formula
C10H8O3
Molecular Formula
C10H8O3
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.167
Admet Ext Hepatotoxic
-1.80664
Admet Unknown Alog P98
0
Molecular Surface Area
174.96
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
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.161
Admet Ext Ppb Applicability#Md
10.13
Fda Maximum Daily Dose (Fdamdd)
0.160
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.96636
Admet Ext Ppb Applicability#Mdpvalue
0.870806
Molecular Fractional Polar Surface Area
0.203
Admet Ext Hepatotoxic Applicability#Md
9.08117
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.122758
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.416459
Quantitative Estimate Of Drug Likeness（Qed）
0.622