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Herb: 4Ingredient: 1Target: 10Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30969
- Core Entity Id
- 37607
- Source Entity Count
- 1
- Preferred Name
- Ptelein
- Name En
- Pubchem Id
- 159650
- Smiles Canonical
- COC1=CC2=C(C=C1)N=C3C(=C2OC)C=CO3
- Molecular Formula
- C13H11NO3
- Molecular Weight
- 229.2350
- Inchikey
- ALLQMEDAYDKMIO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H11NO3/c1-15-8-3-4-11-10(7-8)12(16-2)9-5-6-17-13(9)14-11/h3-7H,1-2H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)N=C3C(=C2OC)C=CO3
- Cas Id
- 2221-41-2
- Ob Score
- 72.4436
- Mol Logp
- 2.9982
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6770
- Polar Surface Area
- 44.4900
- Molecular Volume
- 175.2700
- Alogp
- 2.4860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ptelein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ptelein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ptelein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ptelein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2221-41-2
Role
alias
Source
TCMBank
Preferred
No
Name
2221-41-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2221-41-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6-dimethoxyfuro[2,3-b]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6-dimethoxyfuro[2,3-b]quinoline
Role
alias
Source
TCMBank
Preferred
No
Name
4,6-dimethoxyfuro[2,3-b]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy dictamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy dictamine
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy dictamine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxydictamnine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxydictamnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy dictamnine
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0616297
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0616297
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0616297
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3580
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3580
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3580
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(2,3-b)quinoline, 4,6-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furo(2,3-b)quinoline, 4,6-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(2,3-b)quinoline, 4,6-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Pteleine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pteleine
Role
alias
Source
TCMBank
Preferred
No
Name
Pteleine
Role
alias
Source
itcmdb_public
Preferred
No
Name
TAR7K85GV9
Role
alias
Source
HERB_v2
Preferred
No
Name
TAR7K85GV9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy Dictamnine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Methoxy dictamnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
臭草; 渝橘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO; YU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue; Common Hoptree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2221-41-24,6-dimethoxyfuro[2,3-b]quinoline6-Methoxy dictamine6-Methoxydictamnine6-methoxy dictamnineBRN 0616297CCRIS 3580Furo(2,3-b)quinoline, 4,6-dimethoxy-PteleineTAR7K85GV9臭草; 渝橘CHOU CAO; YU JUCommon Rue; Common Hoptree
Cross References
Trusted external identifiers retained for this final record.
Cas
2221-41-2
Herb
HBIN012519HBIN041152
Npass
NPC16066
Tcmid
13897
Tcmsp
MOL006239
Sym Map
SMIT07888SMIT16495
Pub Chem
159650
Tcmbank
TCMBANKIN061888TCMBANKIN054310
Etcm Ingredient
6-Methoxy dictamnine
Itcmdb Generated
ITX-INGREDIENT-489F9FF470B9ITX-INGREDIENT-679A808D92DB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.33717
Jx
2.35993
Jy
2.48904
Bic
0.70584
Cic
0.75028
Phi
2.31402
Sic
0.81644
Log D
2.496
Sc 0
17
Sc 1
19
Sc 2
27
Type
Other ingredients
Alog P
2.486
Chi 0
11.8281
Chi 1
8.33003
Chi 2
7.1739
In Ch I
InChI=1S/C13H11NO3/c1-15-8-3-4-11-10(7-8)12(16-2)9-5-6-17-13(9)14-11/h3-7H,1-2H3
Mol Wt
229.235
Pmi X
82.1226
Cas Id
2221-41-2
Energy
52.59
Sc 3 C
6
Sc 3 P
39
Smiles
COC1=CC2=C(C=C1)N=C3C(=C2OC)C=CO3
Zagreb
92
Chi 3 C
0.9457
Chi 3 P
6.62871
Chi V 0
9.5587
Chi V 1
5.22182
Chi V 2
3.66755
Kappa 1
12.0554
Kappa 2
4.93827
Kappa 3
2.0618
Mol Log P
2.998200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
61.572
Chi 3 Ch
0
Dipole X
0.58317
Dipole Y
-2.88953
Dipole Z
0.00008
Iac Mean
1.56041
In Ch Ikey
ALLQMEDAYDKMIO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
72.44359672.4435960172.444
Suppress
0
Tcm Name
臭草; 渝橘
Admet Bbb
-0.088
Chi V 3 C
0.3736
Chi V 3 P
2.76387
Es Sum D O
0
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
4
Hbd Count
0
Iac Total
43.6916
Jurs Rasa
0.78876
Jurs Rncg
0.26344
Jurs Rncs
6.15358
Jurs Rpcg
0.2782
Jurs Rpcs
2.48621
Jurs Rpsa
0.21123
Jurs Sasa
387.351
Jurs Tasa
305.531
Jurs Tpsa
81.8205
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
65.4262
Shadow Xz
32.7081
Shadow Yz
24.6111
Shadow Nu
3.43782
Tcm Name2
CHOU CAO; YU JU
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/5381.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.94778
Es Sum Aa N
4.419
Es Sum Aa O
5.302
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.651
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2571
Kappa 2 Am
3.8352
Kappa 3 Am
1.49709
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
0
Es Count T N
0
Es Sum Aa Ch
9.117
Es Sum Aa Nh
0
Es Sum Aaa C
3.193
Es Sum Aas C
1.54
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
3.275
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
23.7264
Jurs Dpsa 3
38.7692
Jurs Fnsa 1
0.46937
Jurs Fnsa 2
-0.6223
Jurs Fnsa 3
-0.07141
Jurs Fpsa 1
0.53062
Jurs Fpsa 2
0.34688
Jurs Fpsa 3
0.02868
Jurs Pnsa 1
181.812
Jurs Pnsa 2
-241.045
Jurs Pnsa 3
-27.6585
Jurs Ppsa 1
205.539
Jurs Ppsa 3
11.1107
Jurs Wnsa 1
70.4253
Jurs Wnsa 2
-93.3691
Jurs Wnsa 3
-10.7136
Jurs Wpsa 1
79.6157
Jurs Wpsa 3
4.30375
Num Pi Bonds
0
Tcm Name En
Common Rue; Common Hoptree
Admet Psa 2 D
41.675
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
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
0
Admet Alog P98
2.346
Admet Ext Ppb
0.073057
Drug Likeness
0.677
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
2
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
2
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
11
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.73738
Shadow Xyfrac
0.62011
Shadow Xzfrac
0.82297
Shadow Yzfrac
0.80193
Strain Energy
30.08
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
229.074
Molecular Sasa
405.973
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.689
Shadow Ylength
9.02611
Shadow Zlength
3.4001
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=C1)N=C3C(=C2OC)C=CO3
Molecular Savol
360.468
Molecule Weight
229.25
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.31808
Admet Solubility
-4
Canonical Smiles
COC1=CC2=C(C=C1)N=C3C(=C2OC)C=CO3
Herb Alias Names
Pteleine6-Methoxydictamnine4,6-dimethoxyfuro[2,3-b]quinoline2221-41-2Furo(2,3-b)quinoline, 4,6-dimethoxy-CCRIS 3580TAR7K85GV96-Methoxy dictamineBRN 0616297
Minimized Energy
22.51
Molecular Weight
229.070
Molecular Volume
175.27
Molecular Weight
229.23
Num Macro Chains
0
Molecular Formula
C13H11NO3
Molecular Formula
C13H11NO3
Molecular Formula
C13H11NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
59.6772
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.7
Admet Ext Hepatotoxic
1.06244
Admet Unknown Alog P98
0
Molecular Surface Area
234.39
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
4
Molecular Polar Surface Area
44.49
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.146
Admet Ext Ppb Applicability#Md
10.5295
Fda Maximum Daily Dose (Fdamdd)
0.387
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8503
Admet Ext Ppb Applicability#Mdpvalue
0.722351
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
11.1626
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003648
Quantitative Estimate Of Drug Likeness（Qed）
0.677