Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Reference: 3Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13696
- Core Entity Id
- 18394
- Source Entity Count
- 1
- Preferred Name
- Capillarisin
- Name En
- Pubchem Id
- 5281342
- Smiles Canonical
- COC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O
- Molecular Formula
- C16H12O7
- Molecular Weight
- 316.2650
- Inchikey
- NTKNGUAZSFAKEE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O
- Cas Id
- 56365-38-9
- Ob Score
- 57.5559
- Mol Logp
- 2.7107
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6810
- Polar Surface Area
- 105.4500
- Molecular Volume
- 224.3200
- Alogp
- 2.8870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capillarisin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Capillarisin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capillarisin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Capillarisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
capillarisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(p-Hydroxyphenoxy)-6-methoxy-5,7-dihydroxychromone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(p-Hydroxyphenoxy)-6-methoxy-5,7-dihydroxychromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(p-Hydroxyphenoxy)-6-methoxy-5,7-dihydroxychromone
Role
alias
Source
TCMBank
Preferred
No
Name
365C389
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-phenoxy)-6-methoxychromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
56365-38-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
56365-38-9
Role
alias
Source
HERB_v2
Preferred
No
Name
56365-38-9
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-5,7-bis(oxidanyl)-2-(4-oxidanylphenoxy)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
A831018
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYDG
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYDG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYDG
Role
alias
Source
itcmdb_public
Preferred
No
Name
AN-40134
Role
alias
Source
TCMBank
Preferred
No
Name
BG01606207
Role
alias
Source
TCMBank
Preferred
No
Name
BG01606208
Role
alias
Source
TCMBank
Preferred
No
Name
C-19471
Role
alias
Source
TCMBank
Preferred
No
Name
C08999
Role
alias
Source
HERB_v2
Preferred
No
Name
C08999
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08999
Role
alias
Source
TCMBank
Preferred
No
Name
CC-25375
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3368
Role
alias
Source
TCMBank
Preferred
No
Name
Capillarisin
Role
alias
Source
TCMBank
Preferred
No
Name
Capillarisine
Role
alias
Source
TCMBank
Preferred
No
Name
Capillarisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capillarisine
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30204918
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30204918
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30204918
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0640377
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-998-741
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100652
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13906076
Role
alias
Source
TCMBank
Preferred
No
Name
X1106
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5998556
Role
alias
Source
TCMBank
Preferred
No
Name
茵陈;茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries;YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb;Capillary Wormwood
Role
TCM_name_en
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
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(p-Hydroxyphenoxy)-6-methoxy-5,7-dihydroxychromone365C3895,7-dihydroxy-2-(4-hydroxy-phenoxy)-6-methoxychromone5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-1-benzopyran-4-one5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-4-chromenone5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-4H-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxychromen-4-one56365-38-96-methoxy-5,7-bis(oxidanyl)-2-(4-oxidanylphenoxy)chromen-4-oneA831018AC1NQYDGAN-40134BG01606207BG01606208C-19471C08999CC-25375CHEBI:3368CapillarisineDTXSID30204918FT-0640377MolPort-019-998-741Q-100652SCHEMBL13906076X1106ZINC5998556茵陈;茵陈蒿Artemisia capillaries;YIN CHEN HAOVirgate wormwood herb;Capillary Wormwood4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
56365-38-9
Hit
C1069
Herb
HBIN019652
Npass
NPC206093
Tcmid
3118
Tcmsp
MOL008043
Sym Map
SMIT00276
Tcm Id
1033110332103331646816469164705913
Pub Chem
5281342
Tcmbank
TCMBANKIN000010TCMBANKIN057517
Etcm Ingredient
Capillarisin
Itcmdb Generated
ITX-INGREDIENT-561EDDD58F7DITX-INGREDIENT-35ABD1ACE832
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88204
Jx
1.84224
Jy
1.96571
Bic
0.76957
Cic
0.64151
Phi
4.05263
Sic
0.85818
Log D
2.283
Sc 0
23
Sc 1
25
Sc 2
36
Type
Other ingredients
Alog P
2.887
Chi 0
16.5601
Chi 1
10.9904
Chi 2
10.1579
In Ch I
InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3
Mol Wt
316.265
Pmi X
140.328
Cas Id
56365-38-9
Energy
39.8
Sc 3 C
9
Sc 3 P
48
Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O
Zagreb
122
37 Flag
37
Chi 3 C
1.77463
Chi 3 P
8.504
Chi V 0
11.9387
Chi V 1
6.52988
Chi V 2
4.67633
C Count
16
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.81944
Mol Log P
2.710700000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.532
Chi 3 Ch
0
Dipole X
-5.50919
Dipole Y
1.4029
Dipole Z
0.00218
Iac Mean
1.51011
In Ch Ikey
NTKNGUAZSFAKEE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
57.5559199657.5559257.556
Suppress
0
Tcm Name
茵陈;茵陈蒿
Chi V 3 C
0.54252
Chi V 3 P
3.16391
Es Sum D O
12.166
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
3
Iac Total
52.8539
Jurs Rasa
0.59736
Jurs Rncg
0.15045
Jurs Rncs
7.80248
Jurs Rpcg
0.16635
Jurs Rpcs
1.44643
Jurs Rpsa
0.40263
Jurs Sasa
481.136
Jurs Tasa
287.416
Jurs Tpsa
193.72
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
87.2026
Shadow Xz
44.351
Shadow Yz
25.1763
Shadow Nu
4.60322
Tcm Name2
Artemisia capillaries;YIN CHEN HAO
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/capillarisin.mol2
Chi V 3 Ch
0
Dipole Mag
5.685
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
29.006
Es Sum Ss O
15.604
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5036
Kappa 2 Am
6.01219
Kappa 3 Am
2.92331
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
6.956
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.863
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.06
Es Sum Dss C
-0.687
Es Sum S Ch3
1.254
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-124.161
Jurs Dpsa 3
80.4565
Jurs Fnsa 1
0.62902
Jurs Fnsa 2
-1.50895
Jurs Fnsa 3
-0.14244
Jurs Fpsa 1
0.37097
Jurs Fpsa 2
0.43896
Jurs Fpsa 3
0.02478
Jurs Pnsa 1
302.649
Jurs Pnsa 2
-726.009
Jurs Pnsa 3
-68.531
Jurs Ppsa 1
178.488
Jurs Ppsa 3
11.9255
Jurs Wnsa 1
145.615
Jurs Wnsa 2
-349.309
Jurs Wnsa 3
-32.9727
Jurs Wpsa 1
85.877
Jurs Wpsa 3
5.73779
Num Pi Bonds
0
Tcm Name En
Virgate wormwood herb;Capillary Wormwood
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
Admet Psa 2 D
106.537
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
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
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
2.887
Admet Ext Ppb
-4.2321
Drug Likeness
0.681
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
7
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.23537
Shadow Xyfrac
0.59412
Shadow Xzfrac
0.83263
Shadow Yzfrac
0.78959
Strain Energy
33.8
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
316.058
Molecular Sasa
486.287
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6587
Shadow Ylength
9.37328
Shadow Zlength
3.40168
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O
Molecular Savol
434.486
Molecule Weight
316.28
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.78007
Admet Solubility
-3.785
Canonical Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O
Herb Alias Names
56365-38-9Capillarisine5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxychromen-4-oneDTXSID302049182-(p-Hydroxyphenoxy)-6-methoxy-5,7-dihydroxychromone5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-4H-chromen-4-oneC08999AC1NQYDG
Minimized Energy
6
Molecular Weight
316.060
Molecular Volume
224.32
Molecular Weight
316.26
Molecule Formula
C16H12O7
Num Macro Chains
0
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.139
Admet Ext Hepatotoxic
1.04887
Admet Unknown Alog P98
0
Molecular Surface Area
293.14
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
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
11.0852
Fda Maximum Daily Dose (Fdamdd)
0.753
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0625
Admet Ext Ppb Applicability#Mdpvalue
0.442568
Molecular Fractional Polar Surface Area
0.359
Admet Ext Hepatotoxic Applicability#Md
10.2614
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000262
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.049425
Quantitative Estimate Of Drug Likeness（Qed）
0.681