Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 4Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18415
- Core Entity Id
- 23648
- Source Entity Count
- 1
- Preferred Name
- Eriodictyol
- Name En
- Pubchem Id
- 11095
- Smiles Canonical
- C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
- Molecular Formula
- C15H12O6
- Molecular Weight
- 288.2550
- Inchikey
- SBHXYTNGIZCORC-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
- Isomeric Smiles
- C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
- Cas Id
- 552-58-9
- Ob Score
- 71.7927
- Mol Logp
- 2.2155
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5990
- Polar Surface Area
- 107.2200
- Molecular Volume
- 213.3400
- Alogp
- 2.1310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eriodictyol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Eriodictyol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eriodictyol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eriodictyol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eriodictyol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Huazhongilexone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Huazhongilexone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eriodictyol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
huazhongilexone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
油柑叶;巴旦杏仁;欧薄荷;黄芩;近戟泽兰;大翅蓟;悷木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鸡血藤; 薏苡仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YOU GAN YE;LI MU ;BA DAN XING REN;OU BO HE;HUANG QIN;JIN JI ZE LAN;DA CHI JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Emblic Leafflower Leaf;Tibet Lyonia;HaIberd-Iike Eupatorium* .;Tibet Lyonia ;Scotch Cottonthistle;Halberd-like Eupatorium*;Baikal Skullcap;Horse Mint;Amygdalate Apricot Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
spatholobus stem; Coix lachryma-jobi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Eriodictyol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Eriodictyol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-3',4',5,7-Tetrahydroxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
552-58-9
Role
alias
Source
TCMBank
Preferred
No
Name
552-58-9
Role
alias
Source
HERB_v2
Preferred
No
Name
552-58-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
74565_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
C05631
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28412
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28412
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28412
Role
alias
Source
itcmdb_public
Preferred
No
Name
ERD
Role
alias
Source
TCMBank
Preferred
No
Name
Eriodictiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Eriodictiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Huazhongilexone
Role
alias
Source
HERB_v2
Preferred
No
Name
Huazhongilexone
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Q520486B8Y
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Q520486B8Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00058117
Role
alias
Source
TCMBank
Preferred
No
Name
eriodictyol
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
Eriodyctiol (Flavanone)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Eriodyctiol (flavanone)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-Eriodictyol
Role
alias
Source
HERB_v2
Preferred
No
Name
116301-03-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4049-38-1
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1975989
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_017216
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC649412
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23686074
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00058116
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Huazhongilexone油柑叶;巴旦杏仁;欧薄荷;黄芩;近戟泽兰;大翅蓟;悷木鸡血藤; 薏苡仁YOU GAN YE;LI MU ;BA DAN XING REN;OU BO HE;HUANG QIN;JIN JI ZE LAN;DA CHI JIEmblic Leafflower Leaf;Tibet Lyonia;HaIberd-Iike Eupatorium* .;Tibet Lyonia ;Scotch Cottonthistle;Halberd-like Eupatorium*;Baikal Skullcap;Horse Mint;Amygdalate Apricot Seedspatholobus stem; Coix lachryma-jobi(+)-Eriodictyol(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromanone(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone(S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one(S)-3',4',5,7-Tetrahydroxyflavanone552-58-974565_FLUKAC05631CHEBI:28412ERDEriodictiolUNII-Q520486B8YZINC000581178.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinalEriodyctiol (Flavanone)(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromanone(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one(2R)-Eriodictyol116301-03-24049-38-1CHEMBL1975989NCI60_017216NSC649412SCHEMBL23686074ZINC00058116
Cross References
Trusted external identifiers retained for this final record.
Cas
552-58-94049-38-1
Hit
C0050C0999
Herb
HBIN025593HBIN029590HBIN025600
Npass
NPC294852NPC321011NPC188679
Tcmid
373867277
Tcmsp
MOL005190MOL002914
Sym Map
SMIT00595SMIT05073
Tcm Id
12852128531285412855128561285712858149041490514906149071519515196154711814418145181461814719996225452254622547225484555
Pub Chem
11095440735373261
Tcmbank
TCMBANKIN011906TCMBANKIN027992TCMBANKIN053959TCMBANKIN057791TCMBANKIN015234
Etcm Ingredient
Eriodictyol
Itcmdb Generated
ITX-INGREDIENT-0CB62AEBC91DITX-INGREDIENT-3768CB6F9275ITX-INGREDIENT-7877C11F3C0F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.36804
Jx
1.9429
Jy
2.03708
Bic
0.68639
Cic
1.02427
Phi
3.32264
Sic
0.7668
Log D
1.9892.102
Sc 0
21
Sc 1
23
Sc 2
34
Type
Blood ingredients,Other ingredients
Alog P
2.131
Chi 0
15.1459
Chi 1
9.95239
Chi 2
9.62775
In Ch I
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
Mol Wt
288.255
Pmi X
106.012114.06
Cas Id
552-58-9
Energy
38.3538.58
Sc 3 C
9
Sc 3 P
45
Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)Oc1(O[H])c([H])c(O[C@@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])C([H])([H])C3=O)c3c(O[H])c1[H]c1([H])c(O[H])c(C(=O)C([H])([H])[C@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])O3)c3c([H])c1O[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.84259
Chi 3 P
7.92317
Chi V 0
10.7766
Chi V 1
6.23158
Chi V 2
4.81997
C Count
15
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.2
Mol Log P
2.215500000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.123
Chi 3 Ch
0
Dipole X
1.05332.77973
Dipole Y
-2.925182.7085
Dipole Z
-0.373250.34345
Iac Mean
1.49491
In Ch Ikey
SBHXYTNGIZCORC-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
71.792652671.79265371.793
Suppress
0
Tcm Name
油柑叶;巴旦杏仁;欧薄荷;黄芩;近戟泽兰;大翅蓟;悷木鸡血藤; 薏苡仁
Chi V 3 C
0.64133
Chi V 3 P
3.356223.35623
Es Sum D O
12.119
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
49.3323
Jurs Rasa
0.480620.49013
Jurs Rncg
0.16464
Jurs Rncs
8.643948.67922
Jurs Rpcg
0.20169
Jurs Rpcs
1.364011.46144
Jurs Rpsa
0.509860.51937
Jurs Sasa
447.251454.337
Jurs Tasa
214.958222.687
Jurs Tpsa
231.65232.293
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.476978.7405
Shadow Xz
41.301741.4661
Shadow Yz
24.911526.15
Shadow Nu
3.441823.45344
Tcm Name2
YOU GAN YE;LI MU ;BA DAN XING REN;OU BO HE;HUANG QIN;JIN JI ZE LAN;DA CHI JI
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2845.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/鸡血藤/3D/Eriodictyol.mol2; /TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/薏苡仁/structure/eriodictyol.mol2
Reference
6, 658, 660, 4205, 4416
Chi V 3 Ch
0
Dipole Mag
2.929974.04987
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
37.989
Es Sum Ss O
5.611
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8731
Kappa 2 Am
5.02955
Kappa 3 Am
2.46217
Num Hdonors
4
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
6.459
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.5
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.328
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.327-290.582
Jurs Dpsa 3
90.311490.4327
Jurs Fnsa 1
0.819780.82233
Jurs Fnsa 2
-1.79614-1.80172
Jurs Fnsa 3
-0.18389-0.18694
Jurs Fpsa 1
0.177660.18021
Jurs Fpsa 2
0.150290.15244
Jurs Fpsa 3
0.014990.01515
Jurs Pnsa 1
367.789372.46
Jurs Pnsa 2
-805.819-816.053
Jurs Pnsa 3
-83.5458-83.6053
Jurs Ppsa 1
79.462181.8774
Jurs Ppsa 3
6.706126.88686
Jurs Wnsa 1
164.494169.222
Jurs Wnsa 2
-360.404-370.763
Jurs Wnsa 3
-37.3926-37.958
Jurs Wpsa 1
35.539537.1999
Jurs Wpsa 3
2.999323.12895
Num Pi Bonds
0
Tcm Name En
Emblic Leafflower Leaf;Tibet Lyonia;HaIberd-Iike Eupatorium* .;Tibet Lyonia ;Scotch Cottonthistle;Halberd-like Eupatorium*;Baikal Skullcap;Horse Mint;Amygdalate Apricot Seedspatholobus stem; Coix lachryma-jobi
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
109.492
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.019
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.669
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
2.131
Admet Ext Ppb
-8.20347
Drug Likeness
0.599
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
0
Es Count Dss C
1
Es Count S Ch3
0
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
21
Rad Of Gyration
3.350663.37998
Shadow Xyfrac
0.638640.65551
Shadow Xzfrac
0.748970.75362
Shadow Yzfrac
0.718610.73
Strain Energy
34.6535.64
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
288.063
Molecular Sasa
447.351
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.734113.8273
Shadow Ylength
8.658028.97709
Shadow Zlength
3.990364.00392
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
Molecular Savol
399.196
Molecule Weight
288.27
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.17786
Admet Solubility
-2.82
Canonical Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
Herb Alias Names
552-58-9Eriodictiol(+)-EriodictyolHuazhongilexone(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone(S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-oneUNII-Q520486B8YCHEBI:28412(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Minimized Energy
2.713.93
Molecular Weight
288.060
Molecular Volume
213.34215.06
Molecular Weight
288.25288.25 g/mol288.252
Molecule Formula
C15H12O6
Num Macro Chains
0
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.633
Admet Ext Hepatotoxic
-0.93942
Admet Unknown Alog P98
0
Molecular Surface Area
262.04
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
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.428
Admet Ext Ppb Applicability#Md
11.131
Fda Maximum Daily Dose (Fdamdd)
0.899
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6083
Admet Ext Ppb Applicability#Mdpvalue
0.419106
Molecular Fractional Polar Surface Area
0.409
Admet Ext Hepatotoxic Applicability#Md
10.5654
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.022491
Quantitative Estimate Of Drug Likeness（Qed）
0.599