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: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11304
- Core Entity Id
- 15731
- Source Entity Count
- 1
- Preferred Name
- Areapillin
- Name En
- Pubchem Id
- 158311
- Smiles Canonical
- COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c(O)cc1O
- Molecular Formula
- C18H16O8
- Molecular Weight
- 360.3180
- Inchikey
- IZWKTABKAJGBFW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O8/c1-23-13-4-8(9(19)5-10(13)20)12-6-11(21)16-14(26-12)7-15(24-2)18(25-3)17(16)22/h4-7,19-20,22H,1-3H3
- Isomeric Smiles
- COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O
- Cas Id
- 83162-82-7
- Ob Score
- 48.9644
- Mol Logp
- 2.6026
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6500
- Polar Surface Area
- 114.6800
- Molecular Volume
- 268.5600
- Alogp
- 2.3610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Areapillin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Areapillin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Areapillin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Areapillin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Areapillin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2',4',5-trihydroxy-5',6,7-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4',5-trihydroxy-5',6,7-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-DIHYDROXY-5-METHOXYPHENYL)-5-HYDROXY-6,7-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4-DIHYDROXY-5-METHOXYPHENYL)-5-HYDROXY-6,7-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
83162-82-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
83162-82-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Arcapillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arcapillin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81339
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81339
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001003170
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001003170
Role
alias
Source
itcmdb_public
Preferred
No
Name
S53LT52TKY
Role
alias
Source
HERB_v2
Preferred
No
Name
S53LT52TKY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S53LT52TKY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S53LT52TKY
Role
alias
Source
HERB_v2
Preferred
No
Name
arcapillin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(2,4-dihydroxy-5-methoxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS104951
Role
alias
Source
TCMBank
Preferred
No
Name
areapillin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茵陈蒿YIN CHEN HAOCapiIIary Wormwood2',4',5-trihydroxy-5',6,7-trimethoxyflavone2-(2,4-DIHYDROXY-5-METHOXYPHENYL)-5-HYDROXY-6,7-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one4H-1-Benzopyran-4-one, 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-83162-82-7ArcapillinCHEBI:81339DTXSID001003170S53LT52TKYUNII-S53LT52TKY2-(2,4-dihydroxy-5-methoxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromone2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-4-chromenoneAIDS104951
Cross References
Trusted external identifiers retained for this final record.
Cas
83162-82-7
Herb
HBIN016691HBIN016604
Npass
NPC265245
Tcmid
1653
Tcmsp
MOL004609
Sym Map
SMIT01275SMIT06499
Tcm Id
66926710
Pub Chem
158311
Tcmbank
TCMBANKIN055139TCMBANKIN061463
Etcm Ingredient
Areapillin
Itcmdb Generated
ITX-INGREDIENT-030708AEF04DITX-INGREDIENT-972948D14D50
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70911
Jx
2.03459
Jy
2.16905
Bic
0.71744
Cic
0.99132
Phi
4.98563
Sic
0.78909
Log D
1.732
Sc 0
26
Sc 1
28
Sc 2
41
Alog P
2.361
Chi 0
19.0077
Chi 1
12.4046
Chi 2
11.1396
In Ch I
InChI=1S/C18H16O8/c1-23-13-4-8(9(19)5-10(13)20)12-6-11(21)16-14(26-12)7-15(24-2)18(25-3)17(16)22/h4-7,19-20,22H,1-3H3
Mol Wt
360.318
Pmi X
178.988
Cas Id
83162-82-7
Energy
53.79
Sc 3 C
11
Sc 3 P
58
Smiles
O(c1c([H])c(OC(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2O[H])=C([H])C3=O)c3c(O[H])c1OC([H])([H])[H])C([H])([H])[H]
Zagreb
138
Chi 3 C
1.9495
Chi 3 P
9.95467
Chi V 0
14.1923
Chi V 1
7.42971
Chi V 2
5.34992
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
3.93816
Mol Log P
2.602600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.518
Chi 3 Ch
0
Dipole X
-1.3203
Dipole Y
-4.39408
Dipole Z
0.00016
Iac Mean
1.50996
In Ch Ikey
IZWKTABKAJGBFW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.96435072
Suppress
1
Tcm Name
茵陈蒿
Chi V 3 C
0.66532
Chi V 3 P
3.89944
Es Sum D O
12.515
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
5
Hbd Count
3
Iac Total
63.4187
Jurs Rasa
0.62709
Jurs Rncg
0.13205
Jurs Rncs
5.12211
Jurs Rpcg
0.14663
Jurs Rpcs
1.09789
Jurs Rpsa
0.3729
Jurs Sasa
539.599
Jurs Tasa
338.378
Jurs Tpsa
201.22
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
100.123
Shadow Xz
45.6647
Shadow Yz
26.2144
Shadow Nu
4.73302
Tcm Name2
YIN CHEN HAO
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/588.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
4.58814
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
30.113
Es Sum Ss O
20.891
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3637
Kappa 2 Am
7.05882
Kappa 3 Am
3.09922
Num Hdonors
3
Num Chains
8
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
3.798
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.625
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.11
Es Sum Dss C
-0.532
Es Sum S Ch3
4.059
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
111.556
Jurs Dpsa 3
85.1677
Jurs Fnsa 1
0.39663
Jurs Fnsa 2
-1.08153
Jurs Fnsa 3
-0.12754
Jurs Fpsa 1
0.60336
Jurs Fpsa 2
0.79576
Jurs Fpsa 3
0.03029
Jurs Pnsa 1
214.021
Jurs Pnsa 2
-583.589
Jurs Pnsa 3
-68.8183
Jurs Ppsa 1
325.577
Jurs Ppsa 3
16.3495
Jurs Wnsa 1
115.486
Jurs Wnsa 2
-314.904
Jurs Wnsa 3
-37.1343
Jurs Wpsa 1
175.681
Jurs Wpsa 3
8.82214
Num Pi Bonds
0
Tcm Name En
CapiIIary Wormwood
Admet Psa 2 D
115.467
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
4
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
8
Num H Donors
3
Admet Alog P98
2.361
Admet Ext Ppb
1.31952
Drug Likeness
0.65
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
3
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
8
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.29562
Shadow Xyfrac
0.64777
Shadow Xzfrac
0.83401
Shadow Yzfrac
0.80272
Strain Energy
44.17
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
360.085
Molecular Sasa
541.968
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.098
Shadow Ylength
9.60159
Shadow Zlength
3.4012
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O
Molecular Savol
481.217
Molecule Weight
360.34
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.65103
Admet Solubility
-3.609
Canonical Smiles
COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O
Herb Alias Names
Arcapillin83162-82-72-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-oneS53LT52TKY2-(2,4-DIHYDROXY-5-METHOXYPHENYL)-5-HYDROXY-6,7-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE4H-1-Benzopyran-4-one, 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-CHEBI:81339DTXSID0010031702',4',5-trihydroxy-5',6,7-trimethoxyflavoneUNII-S53LT52TKY
Minimized Energy
9.62
Molecular Weight
360.080
Molecular Volume
268.56
Molecular Weight
360.315
Molecule Formula
C18H16O8
Num Macro Chains
0
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1275.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
174.118
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.359
Admet Ext Hepatotoxic
1.34785
Admet Unknown Alog P98
0
Molecular Surface Area
352.58
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
8
Molecular Polar Surface Area
114.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.321
Admet Ext Ppb Applicability#Md
10.8511
Fda Maximum Daily Dose (Fdamdd)
0.366
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0916
Admet Ext Ppb Applicability#Mdpvalue
0.56454
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
9.85004
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000245
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.122914
Quantitative Estimate Of Drug Likeness（Qed）
0.650