Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17305
- Core Entity Id
- 22404
- Source Entity Count
- 1
- Preferred Name
- Dinatin
- Name En
- Pubchem Id
- 5281628
- Smiles Canonical
- COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- IHFBPDAQLQOCBX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O
- Cas Id
- 1447-88-7
- Ob Score
- 30.9720
- Mol Logp
- 2.5854
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6720
- Polar Surface Area
- 96.2200
- Molecular Volume
- 215.0600
- Alogp
- 2.3940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dinatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dinatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dinatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1447-88-7
Role
alias
Source
HERB_v2
Preferred
No
Name
1447-88-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7-Trihydroxy-6-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7-Trihydroxy-6-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-Methylapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-Methylapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hispidulin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hispidulin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 122415
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 122415
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salvitin
Role
alias
Source
HERB_v2
Preferred
No
Name
Salvitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scutellarein 6-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Scutellarein 6-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
hispidulin
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
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
5,7,4'- Trihydroxy- 6-Methoxyflavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,7,4'-trihydroxy-6-methoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,4–Trihydroxy-6-Methoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,4–Trihydroxy-6-methoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Argy Wormwood Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4',7-Trihydroxy-6-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
447H887
Role
alias
Source
TCMBank
Preferred
No
Name
4?,5,7-Trihydroxy-6-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1206
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5, 7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxyapigenin
Role
alias
Source
TCMBank
Preferred
No
Name
6-methylscutellarein
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYRM
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000933
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS126680
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS004110694
Role
alias
Source
TCMBank
Preferred
No
Name
AN-49210
Role
alias
Source
TCMBank
Preferred
No
Name
B6959
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50049395
Role
alias
Source
TCMBank
Preferred
No
Name
BG01592767
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K72066874-001-01-0
Role
alias
Source
TCMBank
Preferred
No
Name
C-56393
Role
alias
Source
TCMBank
Preferred
No
Name
C10058
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 8484
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:75902
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL293776
Role
alias
Source
TCMBank
Preferred
No
Name
CS-6502
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8G0189
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30162786
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0697687
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 4',5,7-trihydroxy-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone,5,7-trihydroxy-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2223A03
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3344G13
Role
alias
Source
TCMBank
Preferred
No
Name
HUL
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N1950
Role
alias
Source
TCMBank
Preferred
No
Name
IHFBPDAQLQOCBX-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00001FKN
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111159
Role
alias
Source
TCMBank
Preferred
No
Name
LS-173226
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3882973229
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000683
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000728540
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-838
Role
alias
Source
TCMBank
Preferred
No
Name
N7F61604C2
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00167728-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00167728-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169216-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_000530
Role
alias
Source
TCMBank
Preferred
No
Name
NP-001963
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_873387
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem SID: 26725244
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100165
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL514926
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000445653
Role
alias
Source
TCMBank
Preferred
No
Name
ST024778
Role
alias
Source
TCMBank
Preferred
No
Name
TCMDC-123942
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-N7F61604C2
Role
alias
Source
TCMBank
Preferred
No
Name
W1618
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00113457
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5732241
Role
alias
Source
TCMBank
Preferred
No
Name
cid_5281628
Role
alias
Source
TCMBank
Preferred
No
Name
hispidulin(dinatin)
Role
alias
Source
TCMBank
Preferred
No
Name
methoxyapigenin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1447-88-74',5,7-Trihydroxy-6-methoxyflavone4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one6-O-MethylapigeninHispidulinNSC 122415SalvitinScutellarein 6-methyl ether泽兰ZE LAN8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal5,7,4'- Trihydroxy- 6-Methoxyflavone5,7,4'-trihydroxy-6-methoxyflavone5,7,4–Trihydroxy-6-Methoxyflavone艾叶AI YEArgy Wormwood Leaf4',7-Trihydroxy-6-methoxyflavone447H8874?,5,7-Trihydroxy-6-methoxyflavone4CN-12064H-1-Benzopyran-4-one, 5, 7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-chromenone5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromone6-methoxyapigenin6-methylscutellareinAC1NQYRMACon1_000933AIDS126680AKOS004110694AN-49210B6959BDBM50049395BG01592767BRD-K72066874-001-01-0C-56393C10058CCRIS 8484CHEBI:75902CHEMBL293776CS-6502CTK8G0189DTXSID30162786FT-0697687Flavone, 4',5,7-trihydroxy-6-methoxy-Flavone,5,7-trihydroxy-6-methoxy-HMS2223A03HMS3344G13HULHY-N1950IHFBPDAQLQOCBX-UHFFFAOYSA-NKS-00001FKNLMPK12111159LS-173226MCULE-3882973229MEGxp0_000683MLS000728540MolPort-001-740-838N7F61604C2NCGC00167728-01NCGC00167728-02NCGC00169216-01NCI60_000530NP-001963Oprea1_873387PubChem SID: 26725244Q-100165SCHEMBL514926SMR000445653ST024778TCMDC-123942UNII-N7F61604C2W1618ZINC00113457ZINC5732241cid_5281628hispidulin(dinatin)methoxyapigenin
Cross References
Trusted external identifiers retained for this final record.
Cas
1447-88-7
Hit
C0124
Herb
HBIN024094HBIN011228HBIN012514HBIN029430
Npass
NPC241498
Tcmid
409329563
Tcmsp
MOL001735
Sym Map
SMIT04104SMIT15766SMIT21640SMIT21646
Tcm Id
122753710119861198711988122761732717495174961828319136191371967119672228762287724750
Pub Chem
5281628
Tcmbank
TCMBANKIN047256TCMBANKIN018794TCMBANKIN051975TCMBANKIN061665
Etcm Ingredient
5,7,4'-trihydroxy-6-methoxyflavone
Itcmdb Generated
ITX-INGREDIENT-0FA9A2D2BBC3ITX-INGREDIENT-CFFFE90D6422ITX-INGREDIENT-E3A53A041F13ITX-INGREDIENT-EE334C63358EITX-INGREDIENT-4A924E427E20
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87966
Jx
2.00459
Jy
2.11076
Bic
0.77593
Cic
0.57976
Phi
3.61229
Sic
0.86999
Log D
1.958
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.394
Chi 0
15.853
Chi 1
10.5072
Chi 2
9.71035
In Ch I
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
Mol Wt
300.266
Pmi X
97.1006
Cas Id
1447-88-7
Energy
39.71
Sc 3 C
9
Sc 3 P
48
Smiles
c1([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c(OC([H])([H])[H])c1O[H]
Zagreb
118
37 Flag
37
Chi 3 C
1.69972
Chi 3 P
8.36791
Chi V 0
11.5305
Chi V 1
6.37163
Chi V 2
4.67245
C Count
16
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.29861
Mol Log P
2.585400000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.591
Chi 3 Ch
0
Dipole X
-3.04347
Dipole Y
-2.98151
Dipole Z
-5e-05
Iac Mean
1.48365
In Ch Ikey
IHFBPDAQLQOCBX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.97230.97205344
Suppress
0
Tcm Name
泽兰
Admet Bbb
-0.959
Chi V 3 C
0.56862
Chi V 3 P
3.28318
Es Sum D O
12.233
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.4444
Jurs Rasa
0.60482
Jurs Rncg
0.16553
Jurs Rncs
8.65538
Jurs Rpcg
0.19909
Jurs Rpcs
1.5388
Jurs Rpsa
0.39517
Jurs Sasa
469.612
Jurs Tasa
284.035
Jurs Tpsa
185.577
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
82.7805
Shadow Xz
45.0454
Shadow Yz
23.3458
Shadow Nu
4.68337
Tcm Name2
AI YE
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/泽兰/structure/hispidulin.mol2
Reference
5, 658, 1521, 5366, 5378, 5399
Chi V 3 Ch
0
Dipole Mag
4.26052
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
29.116
Es Sum Ss O
10.431
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.48898
Num Hdonors
3
Num Chains
6
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
7.301
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.36
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.227
Es Sum Dss C
-0.221
Es Sum S Ch3
1.27
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-133.891
Jurs Dpsa 3
77.353
Jurs Fnsa 1
0.64255
Jurs Fnsa 2
-1.401
Jurs Fnsa 3
-0.14463
Jurs Fpsa 1
0.35744
Jurs Fpsa 2
0.34719
Jurs Fpsa 3
0.02008
Jurs Pnsa 1
301.751
Jurs Pnsa 2
-657.926
Jurs Pnsa 3
-67.9186
Jurs Ppsa 1
167.861
Jurs Ppsa 3
9.43443
Jurs Wnsa 1
141.706
Jurs Wnsa 2
-308.97
Jurs Wnsa 3
-31.8954
Jurs Wpsa 1
78.8294
Jurs Wpsa 3
4.43052
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
97.607
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
3
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
6
Num H Donors
3
Admet Alog P98
2.394
Admet Ext Ppb
-2.32974
Drug Likeness
0.672
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.10074
Shadow Xyfrac
0.5946
Shadow Xzfrac
0.83194
Shadow Yzfrac
0.78535
Strain Energy
36.96
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
300.063
Molecular Sasa
469.597
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9242
Shadow Ylength
8.74267
Shadow Zlength
3.40015
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O
Molecular Savol
419.58
Molecule Weight
300.28
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.27048
Admet Solubility
-3.195
Canonical Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O
Herb Alias Names
Hispidulin1447-88-7Scutellarein 6-methyl ether4',5,7-Trihydroxy-6-methoxyflavone4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-Salvitin5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one6-O-MethylapigeninNSC 122415
Minimized Energy
2.75
Molecular Weight
300.060
Molecular Volume
215.06
Molecular Weight
300.263
Molecule Formula
C16H12O6
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.338
Admet Ext Hepatotoxic
0.631243
Admet Unknown Alog P98
0
Molecular Surface Area
281.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
11.228
Fda Maximum Daily Dose (Fdamdd)
0.139
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.673
Admet Ext Ppb Applicability#Mdpvalue
0.370683
Molecular Fractional Polar Surface Area
0.341
Admet Ext Hepatotoxic Applicability#Md
9.45305
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005887
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.249539
Quantitative Estimate Of Drug Likeness（Qed）
0.672