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
- 11878
- Core Entity Id
- 16368
- Source Entity Count
- 1
- Preferred Name
- Avicularin
- Name En
- Pubchem Id
- 5490064
- Smiles Canonical
- O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Molecular Formula
- C20H18O11
- Molecular Weight
- 434.3530
- Inchikey
- BDCDNTVZSILEOY-UXYNSRGZSA-N
- Inchi
- InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O
- Cas Id
- 572-30-5
- Ob Score
- 2.0610
- Mol Logp
- 0.1002
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2760
- Polar Surface Area
- 186.3600
- Molecular Volume
- 316.2400
- Alogp
- 0.2110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Avicularin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Avicularin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Avicularin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Avicularin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
avicularin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
萹蓄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonum aviculare
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
572-30-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
572-30-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Avicularine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Avicularine
Role
alias
Source
HERB_v2
Preferred
No
Name
Avicularoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Avicularoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65460
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65460
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60205832
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60205832
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fenicularin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fenicularin
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-O-alpha-L-arabinofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-O-alpha-L-arabinofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-alpha-L-arabinofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-alpha-L-arabinofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
TN38NQ38BQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
TN38NQ38BQ
Role
alias
Source
HERB_v2
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
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
三白草;芭乐叶;两栖蓼;桑寄生;萹蓄;三色堇;越橘叶;越橘叶;虎杖叶;赤麻;芭乐干;赤麻;番石榴叶;满山红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN BAI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Lizardtail
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
萹蓄Polygonum aviculare572-30-5AvicularineAvicularosideCHEBI:65460DTXSID60205832FenicularinQuercetin 3-O-alpha-L-arabinofuranosideQuercetin 3-alpha-L-arabinofuranosideTN38NQ38BQ4.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinal三白草;芭乐叶;两栖蓼;桑寄生;萹蓄;三色堇;越橘叶;越橘叶;虎杖叶;赤麻;芭乐干;赤麻;番石榴叶;满山红SAN BAI CAOChinese Lizardtail
Cross References
Trusted external identifiers retained for this final record.
Cas
158560-11-3572-30-5
Herb
HBIN017408
Npass
NPC67037
Tcmid
2039
Tcmsp
MOL007979
Sym Map
SMIT01288SMIT09318
Tcm Id
6464
Pub Chem
5490064
Tcmbank
TCMBANKIN022756TCMBANKIN054370
Etcm Ingredient
Avicularin
Itcmdb Generated
ITX-INGREDIENT-D126B0EE241CITX-INGREDIENT-DACFFBCD0D1CITX-INGREDIENT-B86D28E9574D
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.06678
Jx
1.73026
Jy
1.84749
Bic
0.75418
Cic
0.88741
Phi
5.71965
Sic
0.82087
Log D
-0.421
Sc 0
31
Sc 1
34
Sc 2
51
Alog P
0.211
Chi 0
22.4469
Chi 1
14.7056
Chi 2
13.9596
In Ch I
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1
Mol Wt
434.3530000000001
Pmi X
608.759
Cas Id
572-30-5
Energy
70.75
Sc 3 C
14
Sc 3 P
71
Smiles
O([C@@]1([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1)C(=C(c2c([H])c(O[H])c(O[H])c([H])c2[H])Oc(c([H])c(O[H])c([H])c3O[H])c34)C4=O
Zagreb
170
37 Flag
37
Chi 3 C
2.62307
Chi 3 P
12.3535
Chi V 0
15.6667
Chi V 1
9.05163
Chi V 2
6.95549
C Count
20
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.66574
Mol Log P
0.1002000000000002
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.896
Chi 3 Ch
0
Dipole X
1.51532
Dipole Y
3.96316
Dipole Z
-1.67232
Iac Mean
1.54224
In Ch Ikey
BDCDNTVZSILEOY-UXYNSRGZSA-N
Is Chiral
0
Ob Score
2.061023767
Suppress
1
Tcm Name
萹蓄
Chi V 3 C
0.94995
Chi V 3 P
4.8878
Es Sum D O
13.146
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
4
Hbd Count
7
Iac Total
75.5698
Jurs Rasa
0.43362
Jurs Rncg
0.09986
Jurs Rncs
4.02307
Jurs Rpcg
0.13213
Jurs Rpcs
0.9893
Jurs Rpsa
0.56637
Jurs Sasa
590.971
Jurs Tasa
256.259
Jurs Tpsa
334.712
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
113.621
Shadow Xz
43.884
Shadow Yz
42.2144
Shadow Nu
3.32286
Tcm Name2
SAN BAI CAO
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/萹蓄/structure/avicularin.mol2
Reference
6, 658, 660, 1521, 4996, 5501
Chi V 3 Ch
0
Dipole Mag
4.56064
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
68.597
Es Sum Ss O
16.402
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.6733
Kappa 2 Am
8.18099
Kappa 3 Am
3.79464
Num Hdonors
7
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.501
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.436
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.734
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
-316.114
Jurs Dpsa 3
136.826
Jurs Fnsa 1
0.76745
Jurs Fnsa 2
-3.02452
Jurs Fnsa 3
-0.20666
Jurs Fpsa 1
0.23254
Jurs Fpsa 2
0.39349
Jurs Fpsa 3
0.02486
Jurs Pnsa 1
453.543
Jurs Pnsa 2
-1787.4
Jurs Pnsa 3
-122.129
Jurs Ppsa 1
137.428
Jurs Ppsa 3
14.6969
Jurs Wnsa 1
268.03
Jurs Wnsa 2
-1056.3
Jurs Wnsa 3
-72.1749
Jurs Wpsa 1
81.2162
Jurs Wpsa 3
8.68543
Num Pi Bonds
0
Tcm Name En
Polygonum aviculare
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.622
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.856
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
0.211
Admet Ext Ppb
-12.6577
Drug Likeness
0.276
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
3
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
11
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
22
Organic Count
31
Rad Of Gyration
3.8538
Shadow Xyfrac
0.61599
Shadow Xzfrac
0.74965
Shadow Yzfrac
0.76048
Strain Energy
40.61
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
434.085
Molecular Sasa
584.672
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9469
Shadow Ylength
13.2253
Shadow Zlength
4.19725
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O
Molecular Savol
519.374
Molecule Weight
434.356|434.38
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.51543
Admet Solubility
-3.473
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O
Herb Alias Names
572-30-5AvicularosideFenicularinQuercetin 3-alpha-L-arabinofuranosideAvicularineTN38NQ38BQCHEBI:65460DTXSID60205832Quercetin 3-O-alpha-L-arabinofuranoside
Minimized Energy
30.14
Molecular Weight
434.080
Molecular Volume
316.24
Molecular Weight
434.35
Molecule Formula
C20H18O11
Num Macro Chains
0
Molecular Formula
C20H18O11
Molecular Formula
C20H18O11
Molecular Formula
C20H18O11
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1288.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.352
Admet Ext Hepatotoxic
0.219758
Admet Unknown Alog P98
0
Molecular Surface Area
384.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.53
Admet Ext Ppb Applicability#Md
12.3928
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8602
Admet Ext Ppb Applicability#Mdpvalue
0.035981
Molecular Fractional Polar Surface Area
0.484
Admet Ext Hepatotoxic Applicability#Md
10.0077
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000423
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.088551
Quantitative Estimate Of Drug Likeness（Qed）
0.276