Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14358
- Core Entity Id
- 19126
- Source Entity Count
- 1
- Preferred Name
- Chryseriol
- Name En
- Pubchem Id
- 5280666
- Smiles Canonical
- COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- SCZVLDHREVKTSH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
- Cas Id
- 491-71-4
- Ob Score
- 35.8509
- 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
- 217.8000
- Alogp
- 2.3940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chryseriol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chryseriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chryseriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chryseriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chrysoeriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chrysoeriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chrysoeriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chrysoeriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chrysoeriol;5,7,4′-trihydroxy-3′-methoxyflavone;3'-methoxy-4',5,7-trihydroxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三尖杉;攀援鱼藤;黄蒿;金银花(忍冬);香豆;毒灰毛豆;黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
半边莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
玉米须;玉竹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN JIAN SHAN;PAN YUAN YU TENG;HUANG HAO;JIN YIN HUA;XIANG DOU;DU HUI MAO DOU;HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fortune Plumyew;Climbing Jewelvine;Virgate Wormwood ;Japanese Honeysuckle;Toxic Tephrosia*;Sweet Wormwood;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lobelia chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Zea mays;Polygonatum odoratum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3'-Methoxyapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Methoxyapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-O-Methylluteolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-O-Methylluteolin
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-O-Methyluteolin
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-O-Methyluteolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
35.850895
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,7-trihydroxy-3'-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,7-trihydroxy-3'-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-71-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-71-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Chryseriol
Role
alias
Source
HERB_v2
Preferred
No
Name
Chryseriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysoeriol
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysoeriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysoriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysoriol
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin 3'-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin 3'-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
5,7,4'-trihydroxy-3'-methoxy flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,4'-trihydroxy-3-methoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-Methoxy-4',5,7-Trihydroxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-Methoxy-4',5,7-trihydroxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Chrysoeriolchrysoeriol;5,7,4′-trihydroxy-3′-methoxyflavone;3'-methoxy-4',5,7-trihydroxyflavone三尖杉;攀援鱼藤;黄蒿;金银花(忍冬);香豆;毒灰毛豆;黄花蒿半边莲玉米须;玉竹SAN JIAN SHAN;PAN YUAN YU TENG;HUANG HAO;JIN YIN HUA;XIANG DOU;DU HUI MAO DOU;HUANG HUA HAOFortune Plumyew;Climbing Jewelvine;Virgate Wormwood ;Japanese Honeysuckle;Toxic Tephrosia*;Sweet Wormwood;Lobelia chinensisZea mays;Polygonatum odoratum3'-Methoxyapigenin3'-O-Methylluteolin3'-O-Methyluteolin35.8508954',5,7-trihydroxy-3'-methoxyflavone491-71-45,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-oneChrysoriolLuteolin 3'-methyl ether2.清热药(64-64)4.利水渗湿药(27-27)dampness-resolving medicinalheat-clearing medicinal1.利水消肿药(11-11)3.清热解毒药(30-30)heat-clearing and detoxicating medicinalwater-draining and swelling-dispersing medicinal5,7,4'-trihydroxy-3'-methoxy flavone5,7,4'-trihydroxy-3-methoxyflavone3'-Methoxy-4',5,7-Trihydroxyflavone
Cross References
Trusted external identifiers retained for this final record.
Cas
491-71-4
Hit
C1239
Herb
HBIN008792HBIN011215HBIN011216HBIN020445HBIN020457
Npass
NPC183950NPC183953
Tcmid
233602553436024091440915
Tcmsp
MOL003044
Sym Map
SMIT01332SMIT05184SMIT20902
Tcm Id
1039610397197731977457275732
Pub Chem
5280666
Tcmbank
TCMBANKIN019770TCMBANKIN050744TCMBANKIN056868TCMBANKIN061596TCMBANKIN002305TCMBANKIN013371
Etcm Ingredient
5,7,4'-trihydroxy-3-methoxyflavone3'-Methoxy-4',5,7-trihydroxyflavone
Itcmdb Generated
ITX-INGREDIENT-161B51C1BC77ITX-INGREDIENT-3870FB1C3B54ITX-INGREDIENT-52B4F4A2A4E9ITX-INGREDIENT-E6AD20D2F486ITX-INGREDIENT-BA056A4D1C42ITX-INGREDIENT-F165406AE706ITX-INGREDIENT-78EB186C3676ITX-INGREDIENT-9D409C781275ITX-INGREDIENT-F9A6AE471429
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75444
Jx
1.98704
Jy
2.09005
Bic
0.75088
Cic
0.70499
Phi
3.61229
Sic
0.84191
Log D
1.336
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
2.394
Chi 0
15.853
Chi 1
10.4904
Chi 2
9.818799.8188
In Ch I
InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
Mol Wt
300.266
Pmi X
117.295131.826132.031
Cas Id
491-71-4
Energy
30.8230.8331.51
Sc 3 C
9
Sc 3 P
47
Smiles
C([H])([H])([H])Oc1c([H])c(C2=C([H])C(c3c(O2)c([H])c(O[H])c([H])c3O[H])=O)c([H])c([H])c1O[H]COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)Oc1(O[H])c([H])c(OC(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1[H]c1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])=C([H])C3=O)c3c(O[H])c1[H]
Zagreb
118
37 Flag
37
Chi 3 C
1.77355
Chi 3 P
8.21184
Chi V 0
11.5305
Chi V 1
6.365646.36565
Chi V 2
4.69956
C Count
16
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.44047
Mol Log P
2.585400000000002
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
-0.20907-0.733510.73383
Dipole Y
2.06152.344052.34444
Dipole Z
0.000460.000660.00071
Iac Mean
1.48365
In Ch Ikey
SCZVLDHREVKTSH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.8508948335.851491-71-4
Suppress
0
Tcm Name
三尖杉;攀援鱼藤;黄蒿;金银花(忍冬);香豆;毒灰毛豆;黄花蒿半边莲玉米须;玉竹
Admet Bbb
-0.959
Chi V 3 C
0.58517
Chi V 3 P
3.25886
Es Sum D O
12.144
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
0.565940.566980.56765
Jurs Rncg
0.17002
Jurs Rncs
8.890068.926498.96293
Jurs Rpcg
0.21306
Jurs Rpcs
1.492381.5953
Jurs Rpsa
0.432340.433010.43405
Jurs Sasa
468.882469.015471.134
Jurs Tasa
265.437266.162267.128
Jurs Tpsa
202.721203.578204.006
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.127183.135183.3916
Shadow Xz
38.713238.752339.3121
Shadow Yz
22.484824.904625.0217
Shadow Nu
4.045044.049754.12302
Tcm Name2
SAN JIAN SHAN;PAN YUAN YU TENG;HUANG HAO;JIN YIN HUA;XIANG DOU;DU HUI MAO DOU;HUANG HUA HAO
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/半边莲/Structure/chrysoeriol.mol2/TCM_database/2003_3d_all/1382.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/玉米须/structure/chrysoeriol.mol2
Reference
2, 660, 1627, 1628, 1629, 1630, 1631, 1632, 1633, 1634, 3810, 4718, 5038
Chi V 3 Ch
0
Dipole Mag
2.072082.456142.4566
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
28.844
Es Sum Ss O
10.585
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.60172
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
6.81
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.201
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
1.408
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.269-183.048-183.398
Jurs Dpsa 3
80.942281.03581.3382
Jurs Fnsa 1
0.693430.695140.69556
Jurs Fnsa 2
-1.47122-1.47484-1.47575
Jurs Fnsa 3
-0.15348-0.15359-0.15397
Jurs Fpsa 1
0.304430.304850.30656
Jurs Fpsa 2
0.276160.276550.2781
Jurs Fpsa 3
0.01880.019050.01915
Jurs Pnsa 1
326.031326.14326.702
Jurs Pnsa 2
-691.718-691.949-693.139
Jurs Pnsa 3
-71.9626-72.2135-72.3584
Jurs Ppsa 1
142.742142.984144.433
Jurs Ppsa 3
8.821528.979548.97981
Jurs Wnsa 1
152.914152.922153.92
Jurs Wnsa 2
-324.426-324.443-326.562
Jurs Wnsa 3
-33.742-33.8692-34.0905
Jurs Wpsa 1
66.929267.061468.0472
Jurs Wpsa 3
4.137424.210354.23069
Num Pi Bonds
0
Tcm Name En
Fortune Plumyew;Climbing Jewelvine;Virgate Wormwood ;Japanese Honeysuckle;Toxic Tephrosia*;Sweet Wormwood;Lobelia chinensisZea mays;Polygonatum odoratum
Level1 Name
2.清热药(64-64)4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)3.清热解毒药(30-30)
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
-0.203611
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
3.086213.450673.51874
Shadow Xyfrac
0.655560.663830.7069
Shadow Xzfrac
0.824720.82769
Shadow Yzfrac
0.788350.799050.80193
Strain Energy
33.1533.1633.86
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
13.754813.769814.019
Shadow Ylength
8.38819.132919.20961
Shadow Zlength
3.400153.400163.40041
Level1 Name En
dampness-resolving medicinalheat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinalwater-draining and swelling-dispersing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Savol
419.58
Molecule Weight
300.28
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.52114
Admet Solubility
-3.208
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
Chrysoeriol491-71-43'-MethoxyapigeninLuteolin 3'-methyl ether3'-O-Methylluteolin3'-O-Methyluteolin4',5,7-trihydroxy-3'-methoxyflavoneChrysoriol5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
Minimized Energy
-2.33-2.35
Molecular Weight
300.060
Molecular Volume
217.8
Molecular Weight
300.26 g/mol300.263
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
-2.404
Admet Ext Hepatotoxic
-1.38198
Admet Unknown Alog P98
0
Molecular Surface Area
281.89
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
11.228
Fda Maximum Daily Dose (Fdamdd)
0.199
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