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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22550
- Core Entity Id
- 28250
- Source Entity Count
- 1
- Preferred Name
- Isodictamnine
- Name En
- Pubchem Id
- 442913
- Smiles Canonical
- CN1C2=CC=CC=C2C(=O)C3=C1OC=C3
- Molecular Formula
- C12H9NO2
- Molecular Weight
- 199.2090
- Inchikey
- FUVCJKNEOUWLPI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H9NO2/c1-13-10-5-3-2-4-8(10)11(14)9-6-7-15-12(9)13/h2-7H,1H3
- Isomeric Smiles
- CN1C2=CC=CC=C2C(=O)C3=C1OC=C3
- Cas Id
- Ob Score
- Mol Logp
- 2.2847
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5560
- Polar Surface Area
- 33.4500
- Molecular Volume
- 146.4600
- Alogp
- 2.3880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodictamnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isodictamnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodictamnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isodictamnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白色白鲜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI SE BAI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Burning Bush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
484-74-2
Role
alias
Source
HERB_v2
Preferred
No
Name
484-74-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Methylfuro[2,3-b]quinolin-4(9H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methylfuro[2,3-b]quinolin-4(9H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-methylfuro[2,3-b]quinolin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-methylfuro[2,3-b]quinolin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
C10697
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10697
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6001
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6001
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509839
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509839
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30332003
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30332003
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furo[2,3-b]quinolin-4(9H)-one, 9-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furo[2,3-b]quinolin-4(9H)-one, 9-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isodictamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isodictamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isodictmnine
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
白色白鲜BAI SE BAI XIANBurning Bush484-74-29-Methylfuro[2,3-b]quinolin-4(9H)-one9-methylfuro[2,3-b]quinolin-4-oneC10697CHEBI:6001CHEMBL509839DTXSID30332003Furo[2,3-b]quinolin-4(9H)-one, 9-methyl-IsodictamineIsodictmnine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030661HBIN030662
Npass
NPC45389
Tcmid
1137331345
Pub Chem
442913
Tcmbank
TCMBANKIN015850TCMBANKIN033058TCMBANKIN061297
Etcm Ingredient
Isodictamnine
Itcmdb Generated
ITX-INGREDIENT-11B95577CFFFITX-INGREDIENT-DEC72808F89FITX-INGREDIENT-C3EFB713AA02
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.78989
Jx
2.23303
Jy
2.33249
Bic
0.61254
Cic
1.11699
Phi
1.50931
Sic
0.71409
Log D
2.388
Sc 0
15
Sc 1
17
Sc 2
25
Alog P
2.388
Chi 0
10.4138
Chi 1
7.28769
Chi 2
6.58901
In Ch I
InChI=1S/C12H9NO2/c1-13-10-5-3-2-4-8(10)11(14)9-6-7-15-12(9)13/h2-7H,1H3
Mol Wt
199.209
Pmi X
62.1978
Energy
45.63
Sc 3 C
6
Sc 3 P
37
Smiles
c1([H])c([H])c(C(=O)c(c([H])c([H])o2)c2N3C([H])([H])[H])c3c([H])c1[H]
Zagreb
84
Chi 3 C
0.92923
Chi 3 P
6.2011
Chi V 0
8.22781
Chi V 1
4.73773
Chi V 2
3.54471
Kappa 1
10.173
Kappa 2
3.78559
Kappa 3
1.4726
Mol Log P
2.2847
Sc 3 Ch
0
Alog P Mr
55.725
Chi 3 Ch
0
Dipole X
-0.8381
Dipole Y
-1.71666
Dipole Z
0.00039
Iac Mean
1.52042
In Ch Ikey
FUVCJKNEOUWLPI-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
白色白鲜
Admet Bbb
0.059
Chi V 3 C
0.41736
Chi V 3 P
2.70407
Es Sum D O
12.027
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
2
Hbd Count
0
Iac Total
36.4902
Jurs Rasa
0.82208
Jurs Rncg
0.28795
Jurs Rncs
5.98556
Jurs Rpcg
0.37252
Jurs Rpcs
2.96915
Jurs Rpsa
0.17791
Jurs Sasa
345.8
Jurs Tasa
284.276
Jurs Tpsa
61.524
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
56.6883
Shadow Xz
29.0104
Shadow Yz
23.4594
Shadow Nu
3.05776
Tcm Name2
BAI SE BAI XIAN
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2007_3d_all/11376.mol2
Reference
658 , 1521
Chi V 3 Ch
0
Dipole Mag
1.91031
Es Sum Aa N
0
Es Sum Aa O
5.3
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.29248
Kappa 2 Am
2.73014
Kappa 3 Am
0.97295
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.795
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.883
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.034
Es Sum S Ch3
1.896
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.894
Jurs Dpsa 1
-193.156
Jurs Dpsa 3
31.0854
Jurs Fnsa 1
0.77928
Jurs Fnsa 2
-0.82564
Jurs Fnsa 3
-0.07369
Jurs Fpsa 1
0.22071
Jurs Fpsa 2
0.11727
Jurs Fpsa 3
0.0162
Jurs Pnsa 1
269.478
Jurs Pnsa 2
-285.505
Jurs Pnsa 3
-25.481
Jurs Ppsa 1
76.3223
Jurs Ppsa 3
5.60438
Jurs Wnsa 1
93.1856
Jurs Wnsa 2
-98.7278
Jurs Wnsa 3
-8.81134
Jurs Wpsa 1
26.3923
Jurs Wpsa 3
1.93799
Num Pi Bonds
0
Tcm Name En
Burning Bush
Admet Psa 2 D
33.207
Es Count Aa N
0
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
0
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
3
Num H Donors
0
Admet Alog P98
2.388
Admet Ext Ppb
2.65954
Drug Likeness
0.556
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
15
Organic Count
15
Rad Of Gyration
2.29925
Shadow Xyfrac
0.62762
Shadow Xzfrac
0.82051
Shadow Yzfrac
0.79419
Strain Energy
21.89
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
199.063
Molecular Sasa
361.916
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3977
Shadow Ylength
8.68678
Shadow Zlength
3.40041
Admet Bbb Level
1
Isomeric Smiles
CN1C2=CC=CC=C2C(=O)C3=C1OC=C3
Molecular Savol
322.742
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.23751
Admet Solubility
-3.726
Canonical Smiles
CN1C2=CC=CC=C2C(=O)C3=C1OC=C3
Herb Alias Names
484-74-29-methylfuro[2,3-b]quinolin-4-oneIsodictamine9-Methylfuro[2,3-b]quinolin-4(9H)-oneCHEBI:6001CHEMBL509839DTXSID30332003C10697Furo[2,3-b]quinolin-4(9H)-one, 9-methyl-
Minimized Energy
23.74
Molecular Weight
199.060
Molecular Volume
146.46
Molecular Weight
199.205
Num Macro Chains
0
Molecular Formula
C12H9NO2
Molecular Formula
C12H9NO2
Molecular Formula
C12H9NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
55.3544
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.275
Admet Ext Hepatotoxic
0.284515
Admet Unknown Alog P98
0
Molecular Surface Area
196.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
33.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.152
Admet Ext Ppb Applicability#Md
8.13292
Fda Maximum Daily Dose (Fdamdd)
0.304
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.47397
Admet Ext Ppb Applicability#Mdpvalue
0.99997
Molecular Fractional Polar Surface Area
0.17
Admet Ext Hepatotoxic Applicability#Md
7.84319
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.597341
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.922349
Quantitative Estimate Of Drug Likeness（Qed）
0.556