Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 7Target: 12Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28674
- Core Entity Id
- 35058
- Source Entity Count
- 1
- Preferred Name
- Oroxindin
- Name En
- Pubchem Id
- 12004622
- Smiles Canonical
- COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
- Molecular Formula
- C22H20O11
- Molecular Weight
- 460.3910
- Inchikey
- LNOHXHDWGCMVCO-NTKSAMNMSA-N
- Inchi
- InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1
- Isomeric Smiles
- COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
- Cas Id
- 51059-44-0
- Ob Score
- 7.0680
- Mol Logp
- 0.4452
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3570
- Polar Surface Area
- 172.2100
- Molecular Volume
- 336.1300
- Alogp
- 0.5910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oroxindin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Wogonoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oroxindin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oroxindin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oroxindin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oroxindin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oroxindin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wogonoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wogonoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wogonoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
wogonoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川黄芩;毡毛黄芩;连翘;店黄芩;黄芩; 传黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN HUANG QIN;ZHAN MAO HUANG QIN;LIAN QIAO;DIAN HUANG QIN;HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coptis chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
St. Johnswortleaf Skullcap;Viscidhair Skullcap;Weeping Forsythia;Yunnan Skullcap;Baikal Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)-6-oxohexanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)-6-oxohexanoic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-keto-8-methoxy-2-phenyl-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenyl-chromen-7-yl)oxy-oxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenyl-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-hydroxy-8-methoxy-4-oxo-2-phenyl-7-chromenyl)oxy]-2-tetrahydropyrancarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
51059-44-0
Role
alias
Source
TCMBank
Preferred
No
Name
51059-44-0
Role
alias
Source
HERB_v2
Preferred
No
Name
51059-44-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-20339
Role
alias
Source
TCMBank
Preferred
No
Name
AC-20339
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_000851
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965557
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965557
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01748878
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01748878
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:61282
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:61282
Role
alias
Source
HERB_v2
Preferred
No
Name
ETX4944Z3R
Role
alias
Source
HERB_v2
Preferred
No
Name
ETX4944Z3R
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glychionide B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glychionide B
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000537
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD08704808
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD08704808
Role
alias
Source
HERB_v2
Preferred
No
Name
N2501
Role
alias
Source
SymMap_v2
Preferred
No
Name
N2501
Role
alias
Source
TCMBank
Preferred
No
Name
Oroxindin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oroxindin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ETX4944Z3R
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ETX4944Z3R
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wogonin 7-O-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wogonin 7-O-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Wogonoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wogonoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Y0212
Role
alias
Source
SymMap_v2
Preferred
No
Name
Y0212
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC21992923
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC21992923
Role
alias
Source
SymMap_v2
Preferred
No
Name
oroxindin
Role
alias
Source
TCMBank
Preferred
No
Name
wogonin-7-o-glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
wogoninoglucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
wogonoside
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Wogonoside川黄芩;毡毛黄芩;连翘;店黄芩;黄芩; 传黄芩黄连CHUAN HUANG QIN;ZHAN MAO HUANG QIN;LIAN QIAO;DIAN HUANG QIN;HUANG QINCoptis chinensisSt. Johnswortleaf Skullcap;Viscidhair Skullcap;Weeping Forsythia;Yunnan Skullcap;Baikal Skullcap(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)-6-oxohexanoic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-keto-8-methoxy-2-phenyl-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenyl-chromen-7-yl)oxy-oxane-2-carboxylic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenyl-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-hydroxy-8-methoxy-4-oxo-2-phenyl-7-chromenyl)oxy]-2-tetrahydropyrancarboxylic acid5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide51059-44-0AC-20339ACon1_000851AKOS015965557BG01748878CHEBI:61282ETX4944Z3RGlychionide BMEGxp0_000537MFCD08704808N2501UNII-ETX4944Z3RWogonin 7-O-glucuronideY0212ZINC21992923wogonin-7-o-glucuronidewogoninoglucuronide2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
51059-44-0
Hit
C0731
Herb
HBIN038301HBIN048375HBIN048376
Npass
NPC264735
Tcmid
22704
Tcmsp
MOL013068
Sym Map
SMIT13766SMIT18228
Tcm Id
10813761137621408914090209082090924296
Pub Chem
120046223084961
Tcmbank
TCMBANKIN036834TCMBANKIN051579TCMBANKIN061519
Etcm Ingredient
Oroxindin
Itcmdb Generated
ITX-INGREDIENT-2F4CB32DD64DITX-INGREDIENT-54EE39B37170
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.211744.3697
Jx
1.627461.67469
Jy
1.743281.79903
Bic
0.76250.79567
Cic
0.674680.87571
Phi
6.495326.70627
Sic
0.827860.86625
Log D
-0.643-0.887
Sc 0
3334
Sc 1
3637
Sc 2
5355
Type
Blood ingredients,Other ingredients
Alog P
0.5910.833
Chi 0
23.861124.7313
Chi 1
15.722416.15
Chi 2
14.609915.019
In Ch I
InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1
Mol Wt
460.3910000000001
Pmi X
243.529451.068
Cas Id
51059-44-0
Energy
50.3555.78
Sc 3 C
1415
Sc 3 P
7478
Smiles
COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(C(=O)O[H])O[C@@]([H])(Oc2c(OC([H])([H])[H])c(OC(c3c([H])c([H])c([H])c([H])c3[H])=C([H])C4=O)c4c(O[H])c2O[H])[C@]([H])(O[H])[C@@]1([H])O[H]c1(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(=O)O[H])O2)c(OC([H])([H])[H])c(OC(c3c([H])c([H])c([H])c([H])c3[H])=C([H])C4=O)c4c(O[H])c1[H]
Zagreb
178184
37 Flag
37
Chi 3 C
2.568112.68672
Chi 3 P
12.790213.4842
Chi V 0
17.113817.4836
Chi V 1
9.74939.89555
Chi V 2
7.325067.45757
C Count
22
Kappa 1
26.074127.046
Kappa 2
10.947711.1709
Kappa 3
5.217615.25931
Mol Log P
0.4452000000000001
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
109.196110.89
Chi 3 Ch
0
Dipole X
-3.414312.34956
Dipole Y
-0.157293.84112
Dipole Z
0.858261.25808
Iac Mean
1.527921.5407
In Ch Ikey
LNOHXHDWGCMVCO-NTKSAMNMSA-N
Is Chiral
0
Ob Score
7.0687.0684797.068479455
Suppress
0
Tcm Name
川黄芩;毡毛黄芩;连翘;店黄芩;黄芩; 传黄芩黄连
Chi V 3 C
0.923720.96308
Chi V 3 P
5.220185.34572
Es Sum D O
24.03424.092
Es Sum T N
0
E Adj Equ
529.358552.273
E Adj Mag
713.16745.95
Hba Count
6
Hbd Count
45
Iac Total
80.9883.1983
Jurs Rasa
0.485550.5383
Jurs Rncg
0.089340.09721
Jurs Rncs
3.676143.89557
Jurs Rpcg
0.136280.1504
Jurs Rpcs
0.954561.34408
Jurs Rpsa
0.461690.51444
Jurs Sasa
619.285636.671
Jurs Tasa
300.7342.726
Jurs Tpsa
293.945318.585
Num Atoms
3334
Num Bonds
3637
Num Rings
4
Shadow Xy
122.599123.481
Shadow Xz
55.919660.9977
Shadow Yz
31.389639.9111
Shadow Nu
3.234484.40421
Tcm Name2
CHUAN HUANG QIN;ZHAN MAO HUANG QIN;LIAN QIAO;DIAN HUANG QIN;HUANG QIN
V Adj Equ
382.52396.712
V Adj Mag
444.235459.5
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄连/structure/wogonoside.mol2/TCM_database/2003_3d_all/8978.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
2.669825.2104
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
49.72160.312
Es Sum Ss O
21.4621.771
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.322624.2511
Kappa 2 Am
9.190479.40218
Kappa 3 Am
4.225584.2479
Num Hdonors
5
Num Chains
1011
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.5029.695
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.734-3.204
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.1111.208
Es Sum Dss C
-1.967-2.259
Es Sum S Ch3
1.1421.24
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-245.398-297.572
Jurs Dpsa 3
123.952133.124
Jurs Fnsa 1
0.692720.74025
Jurs Fnsa 2
-2.76028-3.20933
Jurs Fnsa 3
-0.16601-0.18712
Jurs Fpsa 1
0.259740.30727
Jurs Fpsa 2
0.553630.59346
Jurs Fpsa 3
0.027850.02867
Jurs Pnsa 1
441.035458.429
Jurs Pnsa 2
-1757.39-1987.49
Jurs Pnsa 3
-105.693-115.875
Jurs Ppsa 1
160.856195.636
Jurs Ppsa 3
17.249618.2588
Jurs Wnsa 1
280.794283.898
Jurs Wnsa 2
-1118.88-1230.82
Jurs Wnsa 3
-67.2917-71.7595
Jurs Wpsa 1
124.55699.6161
Jurs Wpsa 3
10.682411.6248
Num Pi Bonds
0
Tcm Name En
Coptis chinensisSt. Johnswortleaf Skullcap;Viscidhair Skullcap;Weeping Forsythia;Yunnan Skullcap;Baikal Skullcap
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
174.399195.214
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
56
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
-9.307-9.827
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1112
Num H Donors
56
Admet Alog P98
0.5910.833
Admet Ext Ppb
-3.70496-4.06851
Drug Likeness
0.357
Es Count Aa Ch
56
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
67
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
10
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
3334
Rad Of Gyration
3.822824.28391
Shadow Xyfrac
0.640390.66305
Shadow Xzfrac
0.670520.73721
Shadow Yzfrac
0.669490.74768
Strain Energy
38.8447.07
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
460.101476.095
Molecular Sasa
624.804634.44
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.423919.0895
Shadow Ylength
11.74039.686
Shadow Zlength
4.334365.07774
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
Molecular Savol
554.942564.075
Molecule Weight
459.41
Num Atom Classes
3132
Num Bridge Bonds
0
Num H Acceptors
1112
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.38406-9.2631
Admet Solubility
-3.446-3.916
Canonical Smiles
COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
Herb Alias Names
Wogonoside51059-44-0Wogonin 7-O-glucuronideGlychionide BUNII-ETX4944Z3RETX4944Z3RCHEBI:61282MFCD087048085,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide
Minimized Energy
11.518.71
Molecular Weight
460.100
Molecular Volume
336.13345.4
Molecular Weight
460.388460.39 g/mol476.387
Molecule Formula
C22H20O11C22H21O+11
Num Macro Chains
0
Molecular Formula
C22H20O11
Molecular Formula
C22H20O11C22H20O12
Molecular Formula
C22H20O11
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
3334
Num Explicit Bonds
3637
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
271.96307.462
Num Bridge Head Atoms
0
Num Chain Assemblies
109
Num Meso Stereo Atoms
0
Molecular Solubility
-2.766-3.37
Admet Ext Hepatotoxic
-0.77299-1.28974
Admet Unknown Alog P98
0
Molecular Surface Area
419.75431.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
56
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1112
Molecular Polar Surface Area
172.21192.43
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.4350.484
Admet Ext Ppb Applicability#Md
22.510522.5861
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.862118.7836
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.410.446
Admet Ext Hepatotoxic Applicability#Md
14.103514.1249
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.357