Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Reference: 10Target: 13Links: 37
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9323
- Core Entity Id
- 13529
- Source Entity Count
- 1
- Preferred Name
- Acacetin
- Name En
- Pubchem Id
- 5280442
- Smiles Canonical
- COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- DANYIYRPLHHOCZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
- Cas Id
- 480-44-4
- Ob Score
- 34.9736
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- 75.9900
- Molecular Volume
- 206.8200
- Alogp
- 2.6360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acacetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acacetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acacetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acacetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
acacetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZE LAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
00017_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-methoxyphenyl)-7-oxidanyl-4-oxidanylidene-chromen-5-olate
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Methoxy-5,7-dihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Methoxyapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Methoxyapigenin
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Methoxyapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-44-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-44-4
Role
alias
Source
TCMBank
Preferred
No
Name
480-44-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-4'-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-4'-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-4'-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dioxy-4'-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-methoxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-04-00575 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-2-(4-methoxyphenyl)-4-oxo-1-benzopyran-5-olate
Role
alias
Source
TCMBank
Preferred
No
Name
A827453
Role
alias
Source
TCMBank
Preferred
No
Name
ACAETIN
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS014771
Role
alias
Source
TCMBank
Preferred
No
Name
Acacetin
Role
alias
Source
TCMBank
Preferred
No
Name
Acacetine
Role
alias
Source
HERB_v2
Preferred
No
Name
Acacetine
Role
alias
Source
TCMBank
Preferred
No
Name
Acacetine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acaceztin
Role
alias
Source
TCMBank
Preferred
No
Name
Akatsetin
Role
alias
Source
TCMBank
Preferred
No
Name
Apigenin 4'-dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Apigenin 4'-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Apigenin 4'-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Apigenin 4'-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apisenin 4'-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000082
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000935
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0277879
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000849
Role
alias
Source
TCMBank
Preferred
No
Name
Buddleoflavonol
Role
alias
Source
HERB_v2
Preferred
No
Name
Buddleoflavonol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Buddleoflavonol
Role
alias
Source
TCMBank
Preferred
No
Name
C01470
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-480-44-4
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15335
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:57284
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000878
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-552-3
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 5,7-dihydroxy-4'-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 5,7-dihydroxy-4'-methoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000878
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000878
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000595
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003163
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005731
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000595
Role
alias
Source
TCMBank
Preferred
No
Name
Linarigenin
Role
alias
Source
TCMBank
Preferred
No
Name
Linarigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linarigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Linarisenin
Role
alias
Source
TCMBank
Preferred
No
Name
Linarisenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Linarisenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00016458-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095213-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095213-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095213-03
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000878
Role
alias
Source
TCMBank
Preferred
No
Name
NSC76061
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000695
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000695
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000695
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000695
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_49
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002770
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM200499
Role
alias
Source
TCMBank
Preferred
No
Name
ST066889
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000930
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000135
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T66 BO EVJ CR DO1& GQ IQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00005600
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
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
蜂胶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Propolis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
泽兰ZE LAN00017_FLUKA2-(4-methoxyphenyl)-7-oxidanyl-4-oxidanylidene-chromen-5-olate4'-Methoxy-5,7-dihydroxyflavone4'-Methoxyapigenin480-44-44H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-methoxyphenyl)-5,7-Dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one5,7-Dihydroxy-4'-methoxyflavone5,7-Dioxy-4'-methoxyflavone5,7-dihydroxy-2-(4-methoxyphenyl)-4-chromenone5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one5,7-dihydroxy-2-(4-methoxyphenyl)chromone5-18-04-00575 (Beilstein Handbook Reference)5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate7-hydroxy-2-(4-methoxyphenyl)-4-oxo-1-benzopyran-5-olateA827453ACAETINAIDS014771AcacetineAcaceztinAkatsetinApigenin 4'-dimethyl etherApigenin 4'-methyl etherApisenin 4'-methyl etherBCBcMAP01_000082BPBio1_000935BRN 0277879BSPBio_000849BuddleoflavonolC01470CAS-480-44-4CHEBI:15335CHEBI:57284DivK1c_000878EINECS 207-552-3Flavone, 5,7-dihydroxy-4'-methoxy-Flavone, 5,7-dihydroxy-4'-methoxy- (8CI)IDI1_000878KBio1_000878KBio2_000595KBio2_003163KBio2_005731KBioSS_000595LinarigeninLinariseninNCGC00016458-01NCGC00095213-01NCGC00095213-02NCGC00095213-03NINDS_000878NSC76061Prestwick0_000695Prestwick1_000695Prestwick2_000695Prestwick3_000695Prestwick_49SMP1_000001SPBio_002770SPECTRUM200499ST066889Spectrum5_000930Spectrum_000135WLN: T66 BO EVJ CR DO1& GQ IQZINC000056008.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal蜂胶FENG JIAOPropolis
Cross References
Trusted external identifiers retained for this final record.
Cas
480-44-4
Hit
C0845
Herb
HBIN014294
Npass
NPC231772
Tcmid
3539656
Tcmsp
MOL001689
Sym Map
SMIT00117
Tcm Id
10011100121001310014122971229812299123001230112302175141751517516175177252
Pub Chem
5280442
Tcmbank
TCMBANKIN036804TCMBANKIN054960
Etcm Ingredient
Acacetin
Itcmdb Generated
ITX-INGREDIENT-CAABBA065CBAITX-INGREDIENT-DB9DD0E5F1D7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82088
Jx
1.9456
Jy
2.03756
Bic
0.77124
Cic
0.57142
Phi
3.40385
Sic
0.8699
Log D
2.613
Sc 0
21
Sc 1
23
Sc 2
33
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
2.636
Chi 0
14.9828
Chi 1
10.0797
Chi 2
9.28911
In Ch I
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
Mol Wt
284.2669999999999
Pmi X
95.6874
Cas Id
480-44-4
Energy
29.94
Sc 3 C
8
Sc 3 P
44
Smiles
c1([H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c([H])c1O[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.57531
Chi 3 P
7.75319
Chi V 0
11.1606
Chi V 1
6.22537
Chi V 2
4.54143
C Count
16
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.3471
Mol Log P
2.879800000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.897
Chi 3 Ch
0
Dipole X
-1.82758
Dipole Y
-0.50142
Dipole Z
-9e-05
Iac Mean
1.44957
In Ch Ikey
DANYIYRPLHHOCZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.9735727334.97357334.974
Suppress
0
Tcm Name
泽兰
Admet Bbb
-0.554
Chi V 3 C
0.52973
Chi V 3 P
3.16915
Es Sum D O
12.101
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.64411
Jurs Rncg
0.19706
Jurs Rncs
10.2618
Jurs Rpcg
0.2503
Jurs Rpcs
1.81367
Jurs Rpsa
0.35588
Jurs Sasa
455.218
Jurs Tasa
293.213
Jurs Tpsa
162.005
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.8375
Shadow Xz
42.0378
Shadow Yz
23.1045
Shadow Nu
4.37494
Tcm Name2
FENG JIAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/泽兰/structure/acacetin.mol2
Reference
1, 7, 319, 369, 463
Chi V 3 Ch
0
Dipole Mag
1.8951
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
19.219
Es Sum Ss O
10.674
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.50558
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.408
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.084
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.306
Es Sum Dss C
-0.028
Es Sum S Ch3
1.566
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-184.708
Jurs Dpsa 3
66.9262
Jurs Fnsa 1
0.70287
Jurs Fnsa 2
-1.28661
Jurs Fnsa 3
-0.1297
Jurs Fpsa 1
0.29712
Jurs Fpsa 2
0.22943
Jurs Fpsa 3
0.01732
Jurs Pnsa 1
319.963
Jurs Pnsa 2
-585.687
Jurs Pnsa 3
-59.0412
Jurs Ppsa 1
135.255
Jurs Ppsa 3
7.88503
Jurs Wnsa 1
145.653
Jurs Wnsa 2
-266.615
Jurs Wnsa 3
-26.8766
Jurs Wpsa 1
61.5703
Jurs Wpsa 3
3.58941
Num Pi Bonds
0
Tcm Name En
ZE LAN
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
76.791
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
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
5
Num H Donors
2
Admet Alog P98
2.636
Admet Ext Ppb
1.31231
Drug Likeness
0.756
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.4738
Shadow Xyfrac
0.6203
Shadow Xzfrac
0.83111
Shadow Yzfrac
0.78535
Strain Energy
31.97
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
284.068
Molecular Sasa
459.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8757
Shadow Ylength
8.65219
Shadow Zlength
3.40019
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Molecular Savol
410.448
Molecule Weight
284.28
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.883428
Admet Solubility
-3.413
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Herb Alias Names
480-44-4Linarigenin5,7-Dihydroxy-4'-methoxyflavoneBuddleoflavonolAcacetine4'-Methoxyapigenin5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-oneLinariseninApigenin 4'-methyl ether
Minimized Energy
-2.03
Molecular Weight
284.070
Molecular Volume
206.82
Molecular Weight
284.263
Molecule Formula
C16H12O5
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.922
Admet Ext Hepatotoxic
1.76878
Admet Unknown Alog P98
0
Molecular Surface Area
270.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
10.8823
Fda Maximum Daily Dose (Fdamdd)
0.671
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0201
Admet Ext Ppb Applicability#Mdpvalue
0.548302
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
10.6313
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.113555
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.018725
Quantitative Estimate Of Drug Likeness（Qed）
0.756