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: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26963
- Core Entity Id
- 33162
- Source Entity Count
- 1
- Preferred Name
- Myricitrin
- Name En
- Pubchem Id
- 5281673
- Smiles Canonical
- C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C21H20O12
- Molecular Weight
- 464.3790
- Inchikey
- DCYOADKBABEMIQ-OWMUPTOHSA-N
- Inchi
- InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
- Cas Id
- 17912-87-7
- Ob Score
- 5.0846
- Mol Logp
- 0.1943
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2440
- Polar Surface Area
- 206.5900
- Molecular Volume
- 331.6800
- Alogp
- 0.3470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myricitrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myricitrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myricitrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
myricitrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
水红花子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Fructus Polygoni Orientalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17912-87-7
Role
alias
Source
HERB_v2
Preferred
No
Name
17912-87-7
Role
alias
Source
TCMBank
Preferred
No
Name
17912-87-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',5,5',7-Hexahydroxyflavone 3-O-Rhamnoside
Role
alias
Source
TCMBank
Preferred
No
Name
3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-2-(3,4,5-trihydroxy-phenyl)-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-(3,4,5-trihydroxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000103
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-011946
Role
alias
Source
TCMBank
Preferred
No
Name
C10108
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 241-856-7
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12112436
Role
alias
Source
TCMBank
Preferred
No
Name
M2361
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000257
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574998
Role
alias
Source
TCMBank
Preferred
No
Name
Myricetin 3-O-alpha-L-rhamnopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricetin 3-O-alpha-L-rhamnopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Myricetin 3-O-alpha-L-rhamnopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 3-O-alpha-L-rhamnoside
Role
alias
Source
TCMBank
Preferred
No
Name
Myricetin 3-O-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricetin 3-O-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 3-O-rhamnoside
Role
alias
Source
TCMBank
Preferred
No
Name
Myricetin 3-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 3-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricetol 3-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetol 3-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricetrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetrin
Role
alias
Source
TCMBank
Preferred
No
Name
Myricetrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricitrin
Role
alias
Source
TCMBank
Preferred
No
Name
Myricitrin (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Myricitrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricitrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricitroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricitroside
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00163596-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 19803
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL226023
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000232363
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5Z0ZO61WPJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5Z0ZO61WPJ
Role
alias
Source
HERB_v2
Preferred
No
Name
myricetin-3-O-rhamnose
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
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
大金牛草;柿叶;横根费菜;杨梅树皮;鬼箭锦鸡儿;紫金牛;黑胡桃;显齿蛇葡萄;杨梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA JIN NIU CAO;SHI YE;HENG GEN FEI CAI;YANG MEI SHU PI;GUI JIAN JIN JI ER;ZI JIN NIU;HEI HU TAO;XIAN CHI SHE PU TAO;YANG MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MiIkwort;Persimmon Leaf ;Orange Stonecrop ;Chinese WaxmyrtIe Bark;Shagspine Peashrub;Japanese Ardisia ;BIack WaInut;Bigdentate AmpeIopsis;Chinese WaxmyrtIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
水红花子Fructus Polygoni Orientalis17912-87-73,3',4',5,5',7-Hexahydroxyflavone 3-O-Rhamnoside3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-benzopyran-4-one5,7-Dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-2-(3,4,5-trihydroxy-phenyl)-1-benzopyran-4-one5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromone5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one5,7-dihydroxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-(3,4,5-trihydroxyphenyl)-4-chromenoneACon1_000103AIDS-011946C10108EINECS 241-856-7LMPK12112436M2361MEGxp0_000257MLS000574998Myricetin 3-O-alpha-L-rhamnopyranosideMyricetin 3-O-alpha-L-rhamnosideMyricetin 3-O-rhamnosideMyricetin 3-rhamnosideMyricetol 3-rhamnosideMyricetrinMyricitrin (8CI)MyricitrineMyricitrosideNCGC00163596-01NSC 19803SCHEMBL226023SMR000232363UNII-5Z0ZO61WPJmyricetin-3-O-rhamnose8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal大金牛草;柿叶;横根费菜;杨梅树皮;鬼箭锦鸡儿;紫金牛;黑胡桃;显齿蛇葡萄;杨梅DA JIN NIU CAO;SHI YE;HENG GEN FEI CAI;YANG MEI SHU PI;GUI JIAN JIN JI ER;ZI JIN NIU;HEI HU TAO;XIAN CHI SHE PU TAO;YANG MEIChinese MiIkwort;Persimmon Leaf ;Orange Stonecrop ;Chinese WaxmyrtIe Bark;Shagspine Peashrub;Japanese Ardisia ;BIack WaInut;Bigdentate AmpeIopsis;Chinese WaxmyrtIe
Cross References
Trusted external identifiers retained for this final record.
Cas
17912-87-7
Hit
C0230
Herb
HBIN036130
Npass
NPC73855
Tcmid
23102
Tcmsp
MOL002007
Sym Map
SMIT00481
Tcm Id
108641086510866133281332913330149751587418523185241852520395233692337023371233722477
Pub Chem
5281673
Tcmbank
TCMBANKIN040269TCMBANKIN051420
Itcmdb Generated
ITX-INGREDIENT-F2F83EFF8140
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85895
Jx
1.76001
Jy
1.88157
Bic
0.70684
Cic
1.18543
Phi
6.1709
Sic
0.76499
Log D
-0.291
Sc 0
33
Sc 1
36
Sc 2
55
Type
Blood ingredients,Other ingredients
Alog P
0.347
Chi 0
24.1873
Chi 1
15.489
Chi 2
15.1451
In Ch I
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
Mol Wt
464.3790000000001
Pmi X
707.189
Cas Id
17912-87-7
Energy
61.15
Sc 3 C
16
Sc 3 P
76
Smiles
c1(O[H])c([H])c(C2=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C(=O)c4c(c([H])c(O[H])c([H])c4O[H])O2)c([H])c(O[H])c1O[H]
Zagreb
182
37 Flag
37
Chi 3 C
3.07701
Chi 3 P
13.387
Chi V 0
16.9068
Chi V 1
9.63632
Chi V 2
7.58979
C Count
21
Kappa 1
26.0741
Kappa 2
10.166
Kappa 3
4.98614
Mol Log P
0.1943000000000003
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
108.009
Chi 3 Ch
0
Dipole X
0.76586
Dipole Y
6.08573
Dipole Z
1.06784
Iac Mean
1.54496
In Ch Ikey
DCYOADKBABEMIQ-OWMUPTOHSA-N
Is Chiral
0
Ob Score
5.0845795.0845790075.085
Suppress
0
Tcm Name
水红花子
Chi V 3 C
1.13177
Chi V 3 P
5.29192
Es Sum D O
13.249
Es Sum T N
0
E Adj Equ
543.197
E Adj Mag
745.95
Hba Count
4
Hbd Count
8
Iac Total
81.883
Jurs Rasa
0.3942
Jurs Rncg
0.09076
Jurs Rncs
3.88986
Jurs Rpcg
0.1213
Jurs Rpcs
0.93752
Jurs Rpsa
0.60579
Jurs Sasa
612.695
Jurs Tasa
241.526
Jurs Tpsa
371.169
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
119.302
Shadow Xz
48.5153
Shadow Yz
45.7392
Shadow Nu
2.89973
Tcm Name2
DA JIN NIU CAO;SHI YE;HENG GEN FEI CAI;YANG MEI SHU PI;GUI JIAN JIN JI ER;ZI JIN NIU;HEI HU TAO;XIAN CHI SHE PU TAO;YANG MEI
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/水红花子/Structure/myricitrin.mol2
Reference
6, 605, 658
Chi V 3 Ch
0
Dipole Mag
6.22599
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
79.552
Es Sum Ss O
16.507
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.5642
Kappa 2 Am
8.64189
Kappa 3 Am
4.10017
Num Hdonors
8
Num Chains
12
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.786
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-4.317
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.084
Es Sum S Ch3
1.393
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-374.55
Jurs Dpsa 3
148.22
Jurs Fnsa 1
0.80565
Jurs Fnsa 2
-3.44053
Jurs Fnsa 3
-0.21966
Jurs Fpsa 1
0.19434
Jurs Fpsa 2
0.3582
Jurs Fpsa 3
0.02225
Jurs Pnsa 1
493.622
Jurs Pnsa 2
-2107.99
Jurs Pnsa 3
-134.582
Jurs Ppsa 1
119.072
Jurs Ppsa 3
13.6376
Jurs Wnsa 1
302.44
Jurs Wnsa 2
-1291.56
Jurs Wnsa 3
-82.4577
Jurs Wpsa 1
72.9551
Jurs Wpsa 3
8.3557
Num Pi Bonds
0
Tcm Name En
Fructus Polygoni Orientalis
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
210.615
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
8
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.59
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
8
Admet Alog P98
0.347
Admet Ext Ppb
-12.815
Drug Likeness
0.244
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
0
Es Count Dss C
3
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
12
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.96477
Shadow Xyfrac
0.57923
Shadow Xzfrac
0.63692
Shadow Yzfrac
0.64395
Strain Energy
44.81
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
464.095
Molecular Sasa
609.394
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8619
Shadow Ylength
13.8585
Shadow Zlength
5.12527
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Molecular Savol
540.556
Molecule Weight
464.41
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.37851
Admet Solubility
-4.543
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Herb Alias Names
17912-87-7MyricitrosideMyricetrinMyricitrineMyricetin 3-O-rhamnosideMyricetol 3-rhamnosideMyricetin 3-rhamnosideMyricetin 3-O-alpha-L-rhamnopyranosideUNII-5Z0ZO61WPJ
Minimized Energy
16.34
Molecular Volume
331.68
Molecular Weight
464.376
Molecule Formula
C21H20O12
Num Macro Chains
0
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
345.595
Num Bridge Head Atoms
0
Num Chain Assemblies
12
Num Meso Stereo Atoms
0
Molecular Solubility
-1.416
Admet Ext Hepatotoxic
1.03313
Admet Unknown Alog P98
0
Molecular Surface Area
414.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
206.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.567
Admet Ext Ppb Applicability#Md
13.2999
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.6417
Admet Ext Ppb Applicability#Mdpvalue
0.00191
Molecular Fractional Polar Surface Area
0.498
Admet Ext Hepatotoxic Applicability#Md
11.2908
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00236