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Herb: 7Ingredient: 1Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15660
- Core Entity Id
- 20573
- Source Entity Count
- 1
- Preferred Name
- Cusparine
- Name En
- Pubchem Id
- 442893
- Smiles Canonical
- COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4
- Molecular Formula
- C19H17NO3
- Molecular Weight
- 307.3490
- Inchikey
- RIXOVHWIYRZQDC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3
- Isomeric Smiles
- COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4
- Cas Id
- 529-92-0
- Ob Score
- 68.1630
- Mol Logp
- 3.7573
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7360
- Polar Surface Area
- 40.5800
- Molecular Volume
- 238.7200
- Alogp
- 4.2050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cusparine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cusparine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cusparine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cusparine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cusparine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(2-(1,3-Benzodioxol-5-yl)ethyl)-4-methoxyquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-(1,3-Benzodioxol-5-yl)ethyl)-4-methoxyquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-quinoline
Role
alias
Source
TCMBank
Preferred
No
Name
2O6Z9S15DF
Role
alias
Source
itcmdb_public
Preferred
No
Name
2O6Z9S15DF
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-2-(3,4-methylenedioxyphenethyl)quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-2-(3,4-methylenedioxyphenethyl)quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-92-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-92-0
Role
alias
Source
TCMBank
Preferred
No
Name
529-92-0
Role
alias
Source
HERB_v2
Preferred
No
Name
C10655
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3964
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3964
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cusparine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Cusparine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quinoline, 2-(2-(1,3-benzodioxol-5-yl)ethyl)-4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinoline, 2-(2-(1,3-benzodioxol-5-yl)ethyl)-4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2O6Z9S15DF
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2O6Z9S15DF
Role
alias
Source
itcmdb_public
Preferred
No
Name
cusparine
Role
alias
Source
TCMBank
Preferred
No
Name
安古斯图腊树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN GU SI TU LA SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angostura-bark Tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2-(1,3-Benzodioxol-5-yl)ethyl)-4-methoxyquinoline2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-quinoline2O6Z9S15DF4-Methoxy-2-(3,4-methylenedioxyphenethyl)quinoline529-92-0C10655CHEBI:3964Cusparine [MI]Quinoline, 2-(2-(1,3-benzodioxol-5-yl)ethyl)-4-methoxy-UNII-2O6Z9S15DF安古斯图腊树AN GU SI TU LA SHUAngostura-bark Tree
Cross References
Trusted external identifiers retained for this final record.
Cas
529-92-0
Herb
HBIN022034
Npass
NPC204385
Tcmid
4420
Tcmsp
MOL005405
Sym Map
SMIT07169
Pub Chem
442893
Tcmbank
TCMBANKIN025837TCMBANKIN052966
Etcm Ingredient
Cusparine
Itcmdb Generated
ITX-INGREDIENT-5B0923C940E5ITX-INGREDIENT-F93FF5A8F6C9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.65399
Jx
1.53222
Jy
1.59276
Bic
0.71527
Cic
0.86956
Phi
3.79053
Sic
0.80776
Log D
4.471
Sc 0
23
Sc 1
26
Sc 2
36
Type
Other ingredients
Alog P
4.205
Chi 0
15.6481
Chi 1
11.3308
Chi 2
9.92164
In Ch I
InChI=1S/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3
Mol Wt
307.349
Pmi X
112.914
Cas Id
529-92-0
Energy
54.6
Sc 3 C
7
Sc 3 P
49
Smiles
COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4
Zagreb
124
Chi 3 C
1.21099
Chi 3 P
8.75135
Chi V 0
12.9121
Chi V 1
7.64502
Chi V 2
5.52061
Kappa 1
16.4674
Kappa 2
7.48611
Kappa 3
3.66513
Mol Log P
3.757300000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
86.123
Chi 3 Ch
0
Dipole X
-5.43779
Dipole Y
0.72636
Dipole Z
-0.00054
Iac Mean
1.44811
In Ch Ikey
RIXOVHWIYRZQDC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
68.16368.163204668.163205
Suppress
0
Tcm Name
安古斯图腊树
Admet Bbb
0.544
Chi V 3 C
0.52263
Chi V 3 P
4.05798
Es Sum D O
0
Es Sum T N
0
E Adj Equ
330.763
E Adj Mag
444.235
Hba Count
4
Hbd Count
0
Iac Total
57.9247
Jurs Rasa
0.84941
Jurs Rncg
0.21333
Jurs Rncs
3.70297
Jurs Rpcg
0.24347
Jurs Rpcs
12.4668
Jurs Rpsa
0.15058
Jurs Sasa
500.73
Jurs Tasa
425.328
Jurs Tpsa
75.4025
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
88.9239
Shadow Xz
46.2822
Shadow Yz
26.5917
Shadow Nu
4.76983
Tcm Name2
AN GU SI TU LA SHU
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/1787.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.48608
Es Sum Aa N
4.735
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
16.275
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3304
Kappa 2 Am
6.08373
Kappa 3 Am
2.84022
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
16.146
Es Sum Aa Nh
0
Es Sum Aaa C
2.008
Es Sum Aas C
4.753
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
1.697
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-196.407
Jurs Dpsa 3
48.0624
Jurs Fnsa 1
0.69612
Jurs Fnsa 2
-1.13727
Jurs Fnsa 3
-0.06857
Jurs Fpsa 1
0.30387
Jurs Fpsa 2
0.19793
Jurs Fpsa 3
0.02741
Jurs Pnsa 1
348.569
Jurs Pnsa 2
-569.462
Jurs Pnsa 3
-34.3345
Jurs Ppsa 1
152.162
Jurs Ppsa 3
13.7279
Jurs Wnsa 1
174.539
Jurs Wnsa 2
-285.147
Jurs Wnsa 3
-17.1923
Jurs Wpsa 1
76.1919
Jurs Wpsa 3
6.87398
Num Pi Bonds
0
Tcm Name En
Angostura-bark Tree
Admet Psa 2 D
38.051
Es Count Aa N
1
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.049
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
0
Admet Alog P98
4.205
Admet Ext Ppb
5.28212
Drug Likeness
0.736
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
5
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
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
4
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
21
Organic Count
23
Rad Of Gyration
4.16166
Shadow Xyfrac
0.56595
Shadow Xzfrac
0.83875
Shadow Yzfrac
0.80725
Strain Energy
47.59
Es Count Ss Ch2
3
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
307.121
Molecular Sasa
517.46
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2234
Shadow Ylength
9.68493
Shadow Zlength
3.40124
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4
Molecular Savol
456.879
Molecule Weight
307.37
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
3.07026
Admet Solubility
-5.605
Canonical Smiles
COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4
Herb Alias Names
Cusparine [MI]529-92-0UNII-2O6Z9S15DF2O6Z9S15DF4-Methoxy-2-(3,4-methylenedioxyphenethyl)quinoline2-(2-(1,3-Benzodioxol-5-yl)ethyl)-4-methoxyquinolineQuinoline, 2-(2-(1,3-benzodioxol-5-yl)ethyl)-4-methoxy-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyquinolineCHEBI:3964
Minimized Energy
7.01
Molecular Weight
307.120
Molecular Volume
238.72
Molecular Weight
307.34
Num Macro Chains
0
Molecular Formula
C19H17NO3
Molecular Formula
C19H17NO3
Molecular Formula
C19H17NO3
Num Rotatable Bonds
4
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
48.9691
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.3
Admet Ext Hepatotoxic
4.27224
Admet Unknown Alog P98
0
Molecular Surface Area
304.08
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
4
Molecular Polar Surface Area
40.58
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.094
Admet Ext Ppb Applicability#Md
9.23539
Fda Maximum Daily Dose (Fdamdd)
0.809
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.0151
Admet Ext Ppb Applicability#Mdpvalue
0.991375
Molecular Fractional Polar Surface Area
0.133
Admet Ext Hepatotoxic Applicability#Md
10.7256
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014294
Quantitative Estimate Of Drug Likeness（Qed）
0.736