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
Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27490
- Core Entity Id
- 33743
- Source Entity Count
- 1
- Preferred Name
- Nepetin
- Name En
- Pubchem Id
- 5317284
- Smiles Canonical
- COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O
- Molecular Formula
- C16H12O7
- Molecular Weight
- 316.2650
- Inchikey
- FHHSEFRSDKWJKJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O
- Cas Id
- 520-11-6
- Ob Score
- 26.7500
- Mol Logp
- 2.2910
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5350
- Polar Surface Area
- 116.4500
- Molecular Volume
- 222.6000
- Alogp
- 2.1520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nepetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nepetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nepetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
520-11-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
520-11-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxyluteolin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxyluteolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
EUPAFOLIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
EUPAFOLIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavone, 3',4',5,7-tetrahydroxy-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavone, 3',4',5,7-tetrahydroxy-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
I3O7LF3GED
Role
alias
Source
itcmdb_public
Preferred
No
Name
I3O7LF3GED
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-I3O7LF3GED
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-I3O7LF3GED
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupafolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
迷迭香;毛莲蒿;印度假荆芥;近戟泽兰;蓬莱草;荔枝草;楔叶泽兰;印度假荆芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MI DIE XIANG;MAO LIAN HAO;YIN DU JIA JING JIE;JIN JI ZE LAN;PENG LAI CAO;LI ZHI CAO;XIE YE ZE LAN;YIN DU JIA JING JIE;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rosemary;Hairy Wormwood;Indian Catnip*;Halberd-like Eupatorium*;Knotteflower Phyla Herb; Common Sage;Cuneateleaf Eupatorium*;Indian Catnip*;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6-methoxyluteolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
旋覆花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Inula Britannica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XUAN FU HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
5,7,3',4'-Tetrahydroxy-6-methoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
毛莲蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO LIAN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-5,7,3',4'-tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000516
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS027676
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3',4',5,7-tetrahydroxy-6-methoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000458
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000728561
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000877025
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163594-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC122416
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000440634
Role
alias
Source
TCMBank
Preferred
No
Name
ST5309235
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01081536
Role
alias
Source
TCMBank
Preferred
No
Name
eupafolin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-520-11-66-MethoxyluteolinEUPAFOLINFlavone, 3',4',5,7-tetrahydroxy-6-methoxy-I3O7LF3GEDUNII-I3O7LF3GED迷迭香;毛莲蒿;印度假荆芥;近戟泽兰;蓬莱草;荔枝草;楔叶泽兰;印度假荆芥MI DIE XIANG;MAO LIAN HAO;YIN DU JIA JING JIE;JIN JI ZE LAN;PENG LAI CAO;LI ZHI CAO;XIE YE ZE LAN;YIN DU JIA JING JIE;Rosemary;Hairy Wormwood;Indian Catnip*;Halberd-like Eupatorium*;Knotteflower Phyla Herb; Common Sage;Cuneateleaf Eupatorium*;Indian Catnip*;旋覆花Inula BritannicaXUAN FU HUA9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal5,7,3',4'-Tetrahydroxy-6-methoxyflavone毛莲蒿MAO LIAN HAOHairy Wormwood2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-chromenone2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-chromone4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy- (9CI)6-methoxy-5,7,3',4'-tetrahydroxyflavoneACon1_000516AIDS027676Flavone, 3',4',5,7-tetrahydroxy-6-methoxy- (8CI)MEGxp0_000458MLS000728561MLS000877025NCGC00163594-01NSC122416SMR000440634ST5309235ZINC01081536
Cross References
Trusted external identifiers retained for this final record.
Cas
520-11-6
Hit
C0065
Herb
HBIN036777HBIN011187HBIN012534HBIN026117
Npass
NPC100887
Tcmid
320377555
Tcmsp
MOL005305
Sym Map
SMIT07084SMIT23892
Tcm Id
1227713335444312278133361333713338146161461716889172931749717498185441854518546185472112721128211292113024631
Pub Chem
5317284
Tcmbank
TCMBANKIN054278TCMBANKIN022150TCMBANKIN038157TCMBANKIN061664
Etcm Ingredient
5,7,3',4'-Tetrahydroxy-6-methoxyflavone
Itcmdb Generated
ITX-INGREDIENT-51142B358E1CITX-INGREDIENT-CFF281ED518BITX-INGREDIENT-E1F4D74CA6F6ITX-INGREDIENT-481550FD0D67
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.79508
Jx
2.01015
Jy
2.12329
Bic
0.75233
Cic
0.72847
Phi
3.82182
Sic
0.83896
Log D
0.963
Sc 0
23
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
2.152
Chi 0
16.7232
Chi 1
10.9179
Chi 2
10.2181
In Ch I
InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
Mol Wt
316.265
Pmi X
105.677
Cas Id
520-11-6
Energy
36.1
Sc 3 C
10
Sc 3 P
51
Smiles
c1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C([H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
124
37 Flag
37
Chi 3 C
1.88245
Chi 3 P
8.94614
Chi V 0
11.9004
Chi V 1
6.5119
Chi V 2
4.82907
C Count
16
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.38331
Mol Log P
2.291000000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
80.285
Chi 3 Ch
0
Dipole X
-2.04279
Dipole Y
-4.21375
Dipole Z
-0.00018
Iac Mean
1.51011
In Ch Ikey
FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.7526.75038273
Suppress
0
Tcm Name
迷迭香;毛莲蒿;印度假荆芥;近戟泽兰;蓬莱草;荔枝草;楔叶泽兰;印度假荆芥
Chi V 3 C
0.62319
Chi V 3 P
3.39128
Es Sum D O
12.255
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
52.8539
Jurs Rasa
0.52916
Jurs Rncg
0.14493
Jurs Rncs
6.8952
Jurs Rpcg
0.17487
Jurs Rpcs
1.30931
Jurs Rpsa
0.47083
Jurs Sasa
482.443
Jurs Tasa
255.293
Jurs Tpsa
227.15
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.6847
Shadow Xz
45.0161
Shadow Yz
22.8887
Shadow Nu
4.68332
Tcm Name2
MI DIE XIANG;MAO LIAN HAO;YIN DU JIA JING JIE;JIN JI ZE LAN;PENG LAI CAO;LI ZHI CAO;XIE YE ZE LAN;YIN DU JIA JING JIE;
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/2987.mol2
Reference
5, 474, 658
Chi V 3 Ch
0
Dipole Mag
4.6828
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
38.696
Es Sum Ss O
10.357
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5036
Kappa 2 Am
5.66979
Kappa 3 Am
2.57362
Num Hdonors
4
Num Chains
7
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
5.071
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.638
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.129
Es Sum Dss C
-0.453
Es Sum S Ch3
1.245
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-130.781
Jurs Dpsa 3
91.1336
Jurs Fnsa 1
0.63554
Jurs Fnsa 2
-1.57059
Jurs Fnsa 3
-0.16745
Jurs Fpsa 1
0.36445
Jurs Fpsa 2
0.40305
Jurs Fpsa 3
0.02145
Jurs Pnsa 1
306.612
Jurs Pnsa 2
-757.716
Jurs Pnsa 3
-80.7819
Jurs Ppsa 1
175.831
Jurs Ppsa 3
10.3517
Jurs Wnsa 1
147.923
Jurs Wnsa 2
-365.555
Jurs Wnsa 3
-38.9727
Jurs Wpsa 1
84.8285
Jurs Wpsa 3
4.99412
Num Pi Bonds
0
Tcm Name En
Rosemary;Hairy Wormwood;Indian Catnip*;Halberd-like Eupatorium*;Knotteflower Phyla Herb; Common Sage;Cuneateleaf Eupatorium*;Indian Catnip*;
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Admet Psa 2 D
118.422
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
4
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
7
Num H Donors
4
Admet Alog P98
2.152
Admet Ext Ppb
-1.68643
Drug Likeness
0.535
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
7
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.23224
Shadow Xyfrac
0.63313
Shadow Xzfrac
0.83125
Shadow Yzfrac
0.78294
Strain Energy
33.57
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
316.058
Molecular Sasa
479.232
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9256
Shadow Ylength
8.59701
Shadow Zlength
3.40048
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O
Molecular Savol
428.713
Molecule Weight
316.28
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
0.165907
Admet Solubility
-3.146
Canonical Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O
Herb Alias Names
6-Methoxyluteolin520-11-6EUPAFOLIN2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-oneUNII-I3O7LF3GEDI3O7LF3GED2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-Flavone, 3',4',5,7-tetrahydroxy-6-methoxy-
Minimized Energy
2.53
Molecular Weight
316.060
Molecular Volume
222.6
Molecular Weight
316.262
Num Macro Chains
0
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.839
Admet Ext Hepatotoxic
0.813532
Admet Unknown Alog P98
0
Molecular Surface Area
293.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.412
Admet Ext Ppb Applicability#Md
11.7459
Fda Maximum Daily Dose (Fdamdd)
0.455
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0774
Admet Ext Ppb Applicability#Mdpvalue
0.160372
Molecular Fractional Polar Surface Area
0.397
Admet Ext Hepatotoxic Applicability#Md
9.68202
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002492
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.169312
Quantitative Estimate Of Drug Likeness（Qed）
0.535