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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29071
- Core Entity Id
- 35497
- Source Entity Count
- 1
- Preferred Name
- Papaveraldine
- Name En
- Pubchem Id
- 96932
- Smiles Canonical
- COC1=C(C=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC
- Molecular Formula
- C20H19NO5
- Molecular Weight
- 353.3740
- Inchikey
- QJTBIAMBPGGIGI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC
- Cas Id
- 522-57-6
- Ob Score
- Mol Logp
- 3.5002
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6320
- Polar Surface Area
- 66.8800
- Molecular Volume
- 277.4800
- Alogp
- 3.3540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Papaveraldine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Papaveraldine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
papaveraldine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6,7-Dimethoxy-1-isoquinolyl) (3,4-dimethoxyphenyl) ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6,7-Dimethoxy-1-isoquinolyl) (3,4-dimethoxyphenyl) ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanone
Role
alias
Source
HERB_v2
Preferred
No
Name
522-57-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
522-57-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-1-veratroylisoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxy-1-veratroylisoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
L8825LX0F5
Role
alias
Source
HERB_v2
Preferred
No
Name
L8825LX0F5
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001360484
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001360484
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 94266
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 94266
Role
alias
Source
HERB_v2
Preferred
No
Name
Papaveraldin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Papaveraldin
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
xanthaline
Role
alias
Source
TCMBank
Preferred
No
Name
鸦片
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6,7-Dimethoxy-1-isoquinolyl) (3,4-dimethoxyphenyl) ketone(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanone522-57-66,7-Dimethoxy-1-veratroylisoquinolineL8825LX0F5MLS001360484NSC 94266PapaveraldinXanthaline鸦片YA PIANOpium
Cross References
Trusted external identifiers retained for this final record.
Cas
522-57-6
Herb
HBIN038789HBIN048420
Npass
NPC146976
Tcmid
22729
Tcm Id
2032
Pub Chem
96932
Tcmbank
TCMBANKIN061465TCMBANKIN050979
Etcm Ingredient
Xanthaline
Itcmdb Generated
ITX-INGREDIENT-76D5904BF9FFITX-INGREDIENT-DC6B0F796588
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.51755
Jx
2.0586
Jy
2.16524
Bic
0.67272
Cic
1.18288
Phi
5.38978
Sic
0.74834
Log D
3.355
Sc 0
26
Sc 1
28
Sc 2
39
Alog P
3.354
Chi 0
18.6814
Chi 1
12.6213
Chi 2
10.5956
In Ch I
InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3
Mol Wt
353.3740000000001
Pmi X
159.084
Cas Id
522-57-6
Energy
48.89
Sc 3 C
9
Sc 3 P
55
Smiles
COC1=C(C=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC
Zagreb
134
Chi 3 C
1.46461
Chi 3 P
9.81173
Chi V 0
15.0299
Chi V 1
7.90016
Chi V 2
5.48677
Kappa 1
20.727
Kappa 2
9.46745
Kappa 3
4.3795
Mol Log P
3.500200000000003
Sc 3 Ch
0
Alog P Mr
96.407
Chi 3 Ch
0
Dipole X
-0.49965
Dipole Y
-0.32723
Dipole Z
-9e-05
Iac Mean
1.51943
In Ch Ikey
QJTBIAMBPGGIGI-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鸦片
Admet Bbb
-0.134
Chi V 3 C
0.58147
Chi V 3 P
4.12936
Es Sum D O
13.051
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
6
Hbd Count
0
Iac Total
68.3746
Jurs Rasa
0.81359
Jurs Rncg
0.16447
Jurs Rncs
1.5156
Jurs Rpcg
0.21364
Jurs Rpcs
1.59965
Jurs Rpsa
0.1864
Jurs Sasa
537.321
Jurs Tasa
437.162
Jurs Tpsa
100.159
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
102.442
Shadow Xz
48.127
Shadow Yz
26.3712
Shadow Nu
4.97273
Tcm Name2
YA PIAN
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/8990.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.59725
Es Sum Aa N
4.294
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
21.178
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1601
Kappa 2 Am
7.71661
Kappa 3 Am
3.38829
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
12.023
Es Sum Aa Nh
0
Es Sum Aaa C
1.519
Es Sum Aas C
2.956
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.219
Es Sum S Ch3
6.195
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
97.8925
Jurs Dpsa 3
50.6407
Jurs Fnsa 1
0.4089
Jurs Fnsa 2
-0.86163
Jurs Fnsa 3
-0.06388
Jurs Fpsa 1
0.59109
Jurs Fpsa 2
0.58536
Jurs Fpsa 3
0.03037
Jurs Pnsa 1
219.714
Jurs Pnsa 2
-462.97
Jurs Pnsa 3
-34.3194
Jurs Ppsa 1
317.607
Jurs Ppsa 3
16.3213
Jurs Wnsa 1
118.057
Jurs Wnsa 2
-248.763
Jurs Wnsa 3
-18.4405
Jurs Wpsa 1
170.657
Jurs Wpsa 3
8.7698
Num Pi Bonds
0
Tcm Name En
Opium
Admet Psa 2 D
64.282
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
4
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
6
Num H Donors
0
Admet Alog P98
3.354
Admet Ext Ppb
3.66045
Drug Likeness
0.632
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
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
4
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
6
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.32464
Shadow Xyfrac
0.63651
Shadow Xzfrac
0.8366
Shadow Yzfrac
0.81481
Strain Energy
47.26
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
353.126
Molecular Sasa
568.347
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.9135
Shadow Ylength
9.51555
Shadow Zlength
3.40124
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC
Molecular Savol
501.941
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.78754
Admet Solubility
-4.655
Canonical Smiles
COC1=C(C=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC
Herb Alias Names
Xanthaline522-57-6Papaveraldin(6,7-Dimethoxy-1-isoquinolyl) (3,4-dimethoxyphenyl) ketone6,7-Dimethoxy-1-veratroylisoquinoline(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanoneXanthalineNSC 94266MLS001360484L8825LX0F5
Minimized Energy
1.63
Molecular Weight
353.130
Molecular Volume
277.48
Molecular Weight
353.37 g/mol
Num Macro Chains
0
Molecular Formula
C20H19NO5
Molecular Formula
C20H19NO5
Molecular Formula
C20H19NO5
Num Rotatable Bonds
6
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
81.839
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.089
Admet Ext Hepatotoxic
-0.111152
Admet Unknown Alog P98
0
Molecular Surface Area
374.53
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
6
Molecular Polar Surface Area
66.88
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.143
Admet Ext Ppb Applicability#Md
12.1919
Fda Maximum Daily Dose (Fdamdd)
0.230
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.3245
Admet Ext Ppb Applicability#Mdpvalue
0.060404
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
10.5775
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.021751
Quantitative Estimate Of Drug Likeness（Qed）
0.632