Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25745
- Core Entity Id
- 31812
- Source Entity Count
- 1
- Preferred Name
- Mboa
- Name En
- Pubchem Id
- 10772
- Smiles Canonical
- COC1=CC2=C(C=C1)NC(=O)O2
- Molecular Formula
- C8H7NO3
- Molecular Weight
- 165.1480
- Inchikey
- MKMCJLMBVKHUMS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
- Isomeric Smiles
- COC1=CC2=C(C=C1)NC(=O)O2
- Cas Id
- 532-91-2
- Ob Score
- 63.0057
- Mol Logp
- 1.1297
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6890
- Polar Surface Area
- 47.5600
- Molecular Volume
- 120.7300
- Alogp
- 1.3230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mboa
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mboa
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mboa
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2(3H)-Benzoxazolone, 6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Benzoxazolone, 6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-BENZOXAZOLINONE, 6-METHOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-BENZOXAZOLINONE, 6-METHOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
532-91-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
532-91-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6-MBOA
Role
alias
Source
HERB_v2
Preferred
No
Name
6-MBOA
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-METHOXYBENZO[D]OXAZOL-2(3H)-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-METHOXYBENZO[D]OXAZOL-2(3H)-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxy-2-benzoxazolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy-2-benzoxazolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxybenzoxazolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxybenzoxazolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methoxy-3H-1,3-benzoxazol-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-3H-1,3-benzoxazol-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Coixol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coixol
Role
alias
Source
HERB_v2
Preferred
No
Name
白茅根;薏米;野甘草;薏苡仁;芦根;野甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO GEN;YI MI;YE GAN CAO;YI YI REN;LU GEN;YE GAN CAO;YI YI II;YI YI REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lalang Grass Rhizome ;Adlay;Sweet Broomwort;Jobstears Seed;Common Reed Rhizome;Jobstears Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
MBOA; coixol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2(3H)-Benzoxazolone, 6-methoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Benzoxazolone,6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0977
Role
alias
Source
TCMBank
Preferred
No
Name
543551_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy benzoxazol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy-1,3-benzoxazol-2(3H)-one #
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy-2(3H)-benzoxazolone
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy-2-benzoxazolinone, 8CI
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy-2-benzoxazolinone, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-2-hydroxybenzoxazole
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-3-hydrobenzoxazol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-3H-benzooxazol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-benzoxazolin-2(3h)-one
Role
alias
Source
TCMBank
Preferred
No
Name
A-7587
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1VWW
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20alyc
Role
alias
Source
TCMBank
Preferred
No
Name
ACT08323
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-30619
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS166239
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-21917
Role
alias
Source
TCMBank
Preferred
No
Name
AK117316
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005206944
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015889593
Role
alias
Source
TCMBank
Preferred
No
Name
BG01501741
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL454809
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5296
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J7462
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30201260
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0621182
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0936
Role
alias
Source
TCMBank
Preferred
No
Name
I01-19630
Role
alias
Source
TCMBank
Preferred
No
Name
KB-199521
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00001FKD
Role
alias
Source
TCMBank
Preferred
No
Name
LS-42301
Role
alias
Source
TCMBank
Preferred
No
Name
M0640_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
MBOA
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6180078322
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00051726
Role
alias
Source
TCMBank
Preferred
No
Name
MKMCJLMBVKHUMS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-936-318
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL912220
Role
alias
Source
TCMBank
Preferred
No
Name
ST24045460
Role
alias
Source
TCMBank
Preferred
No
Name
ST50407906
Role
alias
Source
TCMBank
Preferred
No
Name
ST5407906
Role
alias
Source
TCMBank
Preferred
No
Name
TC-168123
Role
alias
Source
TCMBank
Preferred
No
Name
W1141
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00403022
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC403022
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2(3H)-Benzoxazolone, 6-methoxy-2-BENZOXAZOLINONE, 6-METHOXY-532-91-26-MBOA6-METHOXYBENZO[D]OXAZOL-2(3H)-ONE6-Methoxy-2-benzoxazolinone6-Methoxybenzoxazolinone6-methoxy-3H-1,3-benzoxazol-2-oneCoixol白茅根;薏米;野甘草;薏苡仁;芦根;野甘草BAI MAO GEN;YI MI;YE GAN CAO;YI YI REN;LU GEN;YE GAN CAO;YI YI II;YI YI RENLalang Grass Rhizome ;Adlay;Sweet Broomwort;Jobstears Seed;Common Reed Rhizome;Jobstears SeedMBOA; coixol2(3H)-Benzoxazolone, 6-methoxy- (9CI)2(3H)-Benzoxazolone,6-methoxy-4CN-0977543551_ALDRICH6-Methoxy benzoxazol-2-one6-Methoxy-1,3-benzoxazol-2(3H)-one #6-Methoxy-2(3H)-benzoxazolone6-Methoxy-2-benzoxazolinone, 8CI6-Methoxy-2-benzoxazolinone, 97%6-methoxy-2-hydroxybenzoxazole6-methoxy-3-hydrobenzoxazol-2-one6-methoxy-3H-benzooxazol-2-one6-methoxy-benzoxazolin-2(3h)-oneA-7587AC1L1VWWACMC-20alycACT08323AI3-30619AIDS166239AJ-21917AK117316AKOS005206944AKOS015889593BG01501741CHEMBL454809CS-5296CTK4J7462DTXSID30201260FT-0621182HY-N0936I01-19630KB-199521KS-00001FKDLS-42301M0640_SIGMAMCULE-6180078322MFCD00051726MKMCJLMBVKHUMS-UHFFFAOYSA-NMolPort-003-936-318SCHEMBL912220ST24045460ST50407906ST5407906TC-168123W1141ZINC00403022ZINC403022
Cross References
Trusted external identifiers retained for this final record.
Cas
53-91-2532-91-2
Herb
HBIN034592HBIN021256
Npass
NPC220408
Tcmid
3907
Tcmsp
MOL001881
Sym Map
SMIT01347SMIT04230
Tcm Id
553924587
Pub Chem
10772
Tcmbank
TCMBANKIN055472TCMBANKIN061890
Etcm Ingredient
Coixol
Itcmdb Generated
ITX-INGREDIENT-2804D7CA9F52ITX-INGREDIENT-7B31310BCBB5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
2.29237
Jy
2.45387
Bic
0.75473
Cic
0.5
Phi
1.56425
Sic
0.86052
Log D
1.324
Sc 0
12
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
1.323
Chi 0
8.55204
Chi 1
5.79202
Chi 2
5.18406
In Ch I
InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
Mol Wt
165.148
Pmi X
28.9052
Cas Id
532-91-253-91-2
Energy
33.31
Sc 3 C
4
Sc 3 P
23
Smiles
c1(OC([H])([H])[H])c([H])c(OC(=O)N2[H])c2c([H])c1[H]
Zagreb
62
Chi 3 C
0.82613
Chi 3 P
4.23604
Chi V 0
6.45679
Chi V 1
3.46277
Chi V 2
2.3766
Kappa 1
8.59171
Kappa 2
3.39506
Kappa 3
1.70132
Mol Log P
1.1297
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
40.946
Chi 3 Ch
0
Dipole X
-2.03808
Dipole Y
-1.00132
Dipole Z
0.00019
Iac Mean
1.70022
In Ch Ikey
MKMCJLMBVKHUMS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
63.0057230763.006
Suppress
0
Tcm Name
白茅根;薏米;野甘草;薏苡仁;芦根;野甘草
Admet Bbb
-0.504
Chi V 3 C
0.2408
Chi V 3 P
1.62816
Es Sum D O
10.725
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
3
Hbd Count
1
Iac Total
32.3043
Jurs Rasa
0.54833
Jurs Rncg
0.29739
Jurs Rncs
6.94655
Jurs Rpcg
0.54743
Jurs Rpcs
6.4788
Jurs Rpsa
0.45166
Jurs Sasa
308.773
Jurs Tasa
169.31
Jurs Tpsa
139.463
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
46.0834
Shadow Xz
28.7311
Shadow Yz
18.5703
Shadow Nu
3.07917
Tcm Name2
BAI MAO GEN;YI MI;YE GAN CAO;YI YI REN;LU GEN;YE GAN CAO;YI YI II;YI YI REN
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/1552.mol2
Reference
4, 6, 658, 5501
Chi V 3 Ch
0
Dipole Mag
2.27076
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
0
Es Sum Ss O
9.774
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.26938
Kappa 2 Am
2.5822
Kappa 3 Am
1.20804
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.152
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.866
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.446
Es Sum S Ch3
1.561
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.531
Es Sum Sss N
0
Jurs Dpsa 1
-77.3911
Jurs Dpsa 3
45.1347
Jurs Fnsa 1
0.62532
Jurs Fnsa 2
-0.73435
Jurs Fnsa 3
-0.11783
Jurs Fpsa 1
0.37467
Jurs Fpsa 2
0.24656
Jurs Fpsa 3
0.02834
Jurs Pnsa 1
193.082
Jurs Pnsa 2
-226.746
Jurs Pnsa 3
-36.3819
Jurs Ppsa 1
115.691
Jurs Ppsa 3
8.7528
Jurs Wnsa 1
59.6186
Jurs Wnsa 2
-70.013
Jurs Wnsa 3
-11.2338
Jurs Wpsa 1
35.7223
Jurs Wpsa 3
2.70263
Num Pi Bonds
0
Tcm Name En
Lalang Grass Rhizome ;Adlay;Sweet Broomwort;Jobstears Seed;Common Reed Rhizome;Jobstears Seed
Admet Psa 2 D
47.971
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
0
Es Count Ss O
2
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
4
Num H Donors
1
Admet Alog P98
1.323
Admet Ext Ppb
-5.13214
Drug Likeness
0.689
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
10
Organic Count
12
Rad Of Gyration
1.98476
Shadow Xyfrac
0.6345
Shadow Xzfrac
0.80712
Shadow Yzfrac
0.7873
Strain Energy
20.03
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
165.043
Molecular Sasa
323.411
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4694
Shadow Ylength
6.9373
Shadow Zlength
3.40006
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=C1)NC(=O)O2
Molecular Savol
287.113
Molecule Weight
165.16
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.13141
Admet Solubility
-2.299
Canonical Smiles
COC1=CC2=C(C=C1)NC(=O)O2
Herb Alias Names
Coixol532-91-26-Methoxy-2-benzoxazolinone6-METHOXYBENZO[D]OXAZOL-2(3H)-ONE6-Methoxybenzoxazolinone6-methoxy-3H-1,3-benzoxazol-2-one6-MBOA2(3H)-Benzoxazolone, 6-methoxy-2-BENZOXAZOLINONE, 6-METHOXY-
Minimized Energy
13.28
Molecular Weight
152.050
Molecular Volume
120.73
Molecular Weight
165.146
Molecule Formula
C8H7NO3
Num Macro Chains
0
Molecular Formula
C8H8O3
Molecular Formula
C8H7NO3
Molecular Formula
C8H7NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
70.6393
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.171
Admet Ext Hepatotoxic
-0.158313
Admet Unknown Alog P98
0
Molecular Surface Area
158.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
47.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.218
Admet Ext Ppb Applicability#Md
9.31105
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0494
Admet Ext Ppb Applicability#Mdpvalue
0.988492
Molecular Fractional Polar Surface Area
0.3
Admet Ext Hepatotoxic Applicability#Md
8.34557
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.108773
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.77106
Quantitative Estimate Of Drug Likeness（Qed）
0.665