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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23846
- Core Entity Id
- 29689
- Source Entity Count
- 1
- Preferred Name
- Kokusaginin
- Name En
- Pubchem Id
- 10227
- Smiles Canonical
- COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC
- Molecular Formula
- C14H13NO4
- Molecular Weight
- 259.2610
- Inchikey
- JBRXRVFXQIKPEA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC
- Cas Id
- 484-08-2
- Ob Score
- 66.6760
- Mol Logp
- 3.0068
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7230
- Polar Surface Area
- 53.7200
- Molecular Volume
- 198.5900
- Alogp
- 2.4690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kokusaginin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kokusaginin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kokusaginin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,6,7-Trimethoxyfuro[2,3-b]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6,7-Trimethoxyfuro[2,3-b]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
484-08-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
484-08-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxydictamnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxydictamnine
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0256613
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0256613
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 3582
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3582
Role
alias
Source
HERB_v2
Preferred
No
Name
Dictamnine, 6,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dictamnine, 6,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FURO(2,3-b)QUINOLINE, 4,6,7-TRIMETHOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FURO(2,3-b)QUINOLINE, 4,6,7-TRIMETHOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
Kokusaginine
Role
alias
Source
HERB_v2
Preferred
No
Name
Kokusaginine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 103013
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 103013
Role
alias
Source
itcmdb_public
Preferred
No
Name
臭山羊;臭草;似肉托果叶蜜茱萸;芸香科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU SHAN YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Orixa ;Common Rue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4,6,7-Trimethoxy-furo[2,3-b]quinoline
Role
alias
Source
TCMBank
Preferred
No
Name
4-27-00-02295 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
AC-542/20643020
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1UR2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4Y70
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50098783
Role
alias
Source
TCMBank
Preferred
No
Name
C10701
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6142
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL278779
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60197506
Role
alias
Source
TCMBank
Preferred
No
Name
Dictamnine,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Furo[2, 4,6,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Furo[2,3-b]quinoline, 4,6,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2194N12
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3328E08
Role
alias
Source
TCMBank
Preferred
No
Name
JBRXRVFXQIKPEA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-70937
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000038
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574882
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247607-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC103013
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156276
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC900216
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,6,7-Trimethoxyfuro[2,3-b]quinoline484-08-26,7-DimethoxydictamnineBRN 0256613CCRIS 3582Dictamnine, 6,7-dimethoxy-FURO(2,3-b)QUINOLINE, 4,6,7-TRIMETHOXY-KokusaginineNSC 103013臭山羊;臭草;似肉托果叶蜜茱萸;芸香科CHOU SHAN YANGJapanese Orixa ;Common Rue4,6,7-Trimethoxy-furo[2,3-b]quinoline4-27-00-02295 (Beilstein Handbook Reference)AC-542/20643020AC1L1UR2AC1Q4Y70BDBM50098783C10701CHEBI:6142CHEMBL278779DTXSID60197506Dictamnine,7-dimethoxy-Furo[2, 4,6,7-trimethoxy-Furo[2,3-b]quinoline, 4,6,7-trimethoxy-HMS2194N12HMS3328E08JBRXRVFXQIKPEA-UHFFFAOYSA-NLS-70937MEGxp0_000038MLS000574882NCGC00247607-01NSC103013SMR000156276ZINC900216
Cross References
Trusted external identifiers retained for this final record.
Cas
484-08-2
Herb
HBIN032237HBIN032238
Npass
NPC217176
Tcmid
12250
Tcmsp
MOL013271
Sym Map
SMIT13948SMIT16190
Tcm Id
3152107721077316158168132025123086
Pub Chem
10227
Tcmbank
TCMBANKIN056310TCMBANKIN061524
Etcm Ingredient
Kokusaginine
Itcmdb Generated
ITX-INGREDIENT-7E059ED466B6ITX-INGREDIENT-C5C6028FD2EF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.22109
Jx
2.32668
Jy
2.47484
Bic
0.66649
Cic
1.02683
Phi
2.94315
Sic
0.75827
Log D
2.507
Sc 0
19
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
2.469
Chi 0
13.4054
Chi 1
9.27871
Chi 2
7.89463
In Ch I
InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3
Mol Wt
259.261
Pmi X
108.19
Cas Id
484-08-2
Energy
72.57
Sc 3 C
7
Sc 3 P
44
Smiles
C([H])([H])([H])Oc1c([H])c2c(c(OC([H])([H])[H])c3c(oc([H])c3[H])n2)c([H])c1OC([H])([H])[H]
Zagreb
102
Chi 3 C
1.07491
Chi 3 P
7.39599
Chi V 0
10.8896
Chi V 1
5.75086
Chi V 2
4.00882
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
2.38016
Mol Log P
3.006800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.035
Chi 3 Ch
0
Dipole X
1.30035
Dipole Y
-1.87467
Dipole Z
0.00027
Iac Mean
1.58097
In Ch Ikey
JBRXRVFXQIKPEA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
66.67666.67607094
Suppress
0
Tcm Name
臭山羊;臭草;似肉托果叶蜜茱萸;芸香科
Admet Bbb
-0.235
Chi V 3 C
0.42341
Chi V 3 P
3.06203
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
5
Hbd Count
0
Iac Total
50.5913
Jurs Rasa
0.77961
Jurs Rncg
0.21648
Jurs Rncs
3.15454
Jurs Rpcg
0.2175
Jurs Rpcs
1.89116
Jurs Rpsa
0.22038
Jurs Sasa
423.809
Jurs Tasa
330.408
Jurs Tpsa
93.4012
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
73.9661
Shadow Xz
35.5944
Shadow Yz
27.002
Shadow Nu
3.72549
Tcm Name2
CHOU SHAN YANG
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/4720.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
2.28151
Es Sum Aa N
4.448
Es Sum Aa O
5.335
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
16.056
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1028
Kappa 2 Am
4.62042
Kappa 3 Am
1.79182
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.079
Es Sum Aa Nh
0
Es Sum Aaa C
2.963
Es Sum Aas C
1.975
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
Es Sum S Ch3
4.809
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
118.659
Jurs Dpsa 3
44.2538
Jurs Fnsa 1
0.36
Jurs Fnsa 2
-0.5784
Jurs Fnsa 3
-0.0701
Jurs Fpsa 1
0.63999
Jurs Fpsa 2
0.53515
Jurs Fpsa 3
0.03432
Jurs Pnsa 1
152.575
Jurs Pnsa 2
-245.128
Jurs Pnsa 3
-29.7074
Jurs Ppsa 1
271.234
Jurs Ppsa 3
14.5465
Jurs Wnsa 1
64.6627
Jurs Wnsa 2
-103.888
Jurs Wnsa 3
-12.5902
Jurs Wpsa 1
114.951
Jurs Wpsa 3
6.16493
Num Pi Bonds
0
Tcm Name En
Japanese Orixa ;Common Rue
Admet Psa 2 D
50.605
Es Count Aa N
1
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
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
5
Num H Donors
0
Admet Alog P98
2.33
Admet Ext Ppb
1.70706
Drug Likeness
0.723
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
4
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
0
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
5
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
3.06982
Shadow Xyfrac
0.59312
Shadow Xzfrac
0.82638
Shadow Yzfrac
0.80666
Strain Energy
42.69
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
259.084
Molecular Sasa
442.159
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6675
Shadow Ylength
9.84454
Shadow Zlength
3.40021
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC
Molecular Savol
391.286
Molecule Weight
259.28
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.60149
Admet Solubility
-4.004
Canonical Smiles
COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC
Herb Alias Names
Kokusaginine484-08-24,6,7-Trimethoxyfuro[2,3-b]quinoline6,7-DimethoxydictamnineDictamnine, 6,7-dimethoxy-FURO(2,3-b)QUINOLINE, 4,6,7-TRIMETHOXY-CCRIS 3582NSC 103013BRN 0256613
Minimized Energy
29.88
Molecular Weight
259.080
Molecular Volume
198.59
Molecular Weight
259.257
Molecule Formula
C14H13NO4
Num Macro Chains
0
Molecular Formula
C14H13NO4
Molecular Formula
C14H13NO4
Molecular Formula
C14H13NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
65.7079
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.743
Admet Ext Hepatotoxic
-1.58757
Admet Unknown Alog P98
0
Molecular Surface Area
269.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
53.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.148
Admet Ext Ppb Applicability#Md
10.9302
Fda Maximum Daily Dose (Fdamdd)
0.214
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
22.5424
Admet Ext Ppb Applicability#Mdpvalue
0.523263
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
11.1196
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004208
Quantitative Estimate Of Drug Likeness（Qed）
0.723