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Herb: 2Ingredient: 1Target: 16Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28945
- Core Entity Id
- 35359
- Source Entity Count
- 1
- Preferred Name
- Palaudine
- Name En
- Pubchem Id
- 167736
- Smiles Canonical
- C1=CC(=C(C=C1CC2=NC=CC3=CC(=C(C=C32)O)O)O)O
- Molecular Formula
- C16H13NO4
- Molecular Weight
- 283.2830
- Inchikey
- MTJSWIPYMFUEPW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2
- Isomeric Smiles
- C1=CC(=C(C=C1CC2=NC=CC3=CC(=C(C=C32)O)O)O)O
- Cas Id
- 18694-10-5
- Ob Score
- 68.2680
- Mol Logp
- 2.6480
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5420
- Polar Surface Area
- 60.8100
- Molecular Volume
- 257.5900
- Alogp
- 3.2780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Palaudine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Palaudine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Palaudine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Palaudine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palaudine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Papaveroline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Papaveroline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
papaveroline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(3,4-Dihydroxybenzyl)-6,7-isoquinolinediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3,4-Dihydroxybenzyl)-6,7-isoquinolinediol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3-Hydroxy-4-methoxybenzyl)-6,7-dimethoxyisoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3-Hydroxy-4-methoxybenzyl)-6,7-dimethoxyisoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
18694-10-5
Role
alias
Source
TCMBank
Preferred
No
Name
18694-10-5
Role
alias
Source
HERB_v2
Preferred
No
Name
18694-10-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
23740-74-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
23740-74-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Hydroxypapaverine
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Hydroxypapaverine
Role
alias
Source
TCMBank
Preferred
No
Name
3'-Hydroxypapaverine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(6,7-dimethoxy-1-isoquinolyl)methyl]-2-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
574-77-6
Role
alias
Source
HERB_v2
Preferred
No
Name
574-77-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175148
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175148
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90171955
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90171955
Role
alias
Source
itcmdb_public
Preferred
No
Name
Papaverolina
Role
alias
Source
HERB_v2
Preferred
No
Name
Papaverolina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Papaverolina [INN-Spanish]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Papaverolina [INN-Spanish]
Role
alias
Source
HERB_v2
Preferred
No
Name
Papaveroline [INN:BAN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Papaveroline [INN:BAN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Papaveroline, hydrobromide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Papaveroline, hydrobromide
Role
alias
Source
HERB_v2
Preferred
No
Name
Papaverolinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Papaverolinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Papaverolinum [INN-Latin]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Papaverolinum [INN-Latin]
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 5-((6,7-dimethoxy-1-isoquinolinyl)methyl)-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 5-((6,7-dimethoxy-1-isoquinolinyl)methyl)-2-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 5-((6,7-dimethoxy-1-isoquinolinyl)methyl)-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
palaudine
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.
Papaveroline1-(3,4-Dihydroxybenzyl)-6,7-isoquinolinediol1-(3-Hydroxy-4-methoxybenzyl)-6,7-dimethoxyisoquinoline18694-10-523740-74-13'-Hydroxypapaverine5-[(6,7-dimethoxy-1-isoquinolyl)methyl]-2-methoxy-phenol5-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxy-phenol5-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol574-77-6CHEBI:175148DTXSID90171955PapaverolinaPapaverolina [INN-Spanish]Papaveroline [INN:BAN]Papaveroline, hydrobromidePapaverolinumPapaverolinum [INN-Latin]Phenol, 5-((6,7-dimethoxy-1-isoquinolinyl)methyl)-2-methoxy-鸦片YA PIANOpium
Cross References
Trusted external identifiers retained for this final record.
Cas
18694-10-5
Herb
HBIN038638HBIN038792
Npass
NPC285875
Tcmid
16527
Tcmsp
MOL009331
Sym Map
SMIT10476
Tcm Id
2030
Pub Chem
1677365459346
Tcmbank
TCMBANKIN010797TCMBANKIN016040TCMBANKIN053868
Etcm Ingredient
Palaudine
Itcmdb Generated
ITX-INGREDIENT-33F65FF1C4CDITX-INGREDIENT-848367AD6877
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70914
Jx
1.97802
Jy
2.06342
Bic
0.72607
Cic
0.87581
Phi
4.87179
Sic
0.80898
Log D
3.294
Sc 0
24
Sc 1
26
Sc 2
36
Type
Other ingredients
Alog P
3.278
Chi 0
17.1041
Chi 1
11.6557
Chi 2
9.98337
In Ch I
InChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3
Mol Wt
283.283325.3640000000001
Pmi X
132.371
Cas Id
18694-10-5
Energy
48.89
Sc 3 C
8
Sc 3 P
49
Smiles
C1=CC(=C(C=C1CC2=NC=CC3=CC(=C(C=C32)O)O)O)OCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)O
Zagreb
124
Chi 3 C
1.40924
Chi 3 P
8.87268
Chi V 0
13.8677
Chi V 1
7.51437
Chi V 2
5.36895
Kappa 1
18.7811
Kappa 2
8.5895
Kappa 3
4.23323
Mol Log P
2.6480000000000013.557000000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.748
Chi 3 Ch
0
Dipole X
-0.73601
Dipole Y
-3.02786
Dipole Z
0
Iac Mean
1.48623
In Ch Ikey
MTJSWIPYMFUEPW-UHFFFAOYSA-NMXQKCNCLQIHHJA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
68.26868.26844368.26844331
Suppress
0
Tcm Name
鸦片
Admet Bbb
-0.072
Chi V 3 C
0.59373
Chi V 3 P
3.96591
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
1
Iac Total
63.9081
Jurs Rasa
0.80684
Jurs Rncg
0.18887
Jurs Rncs
8.82348
Jurs Rpcg
0.16311
Jurs Rpcs
1.22125
Jurs Rpsa
0.19315
Jurs Sasa
520.86
Jurs Tasa
420.256
Jurs Tpsa
100.605
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
95.0191
Shadow Xz
48.2566
Shadow Yz
26.572
Shadow Nu
4.98026
Tcm Name2
YA PIAN
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/6587.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.11603
Es Sum Aa N
4.496
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.951
Es Sum Ss O
15.821
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5444
Kappa 2 Am
7.06724
Kappa 3 Am
3.32393
Num Hdonors
14
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.933
Es Sum Aa Nh
0
Es Sum Aaa C
2.014
Es Sum Aas C
3.771
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
4.757
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
39.4803
Jurs Dpsa 3
52.2063
Jurs Fnsa 1
0.4621
Jurs Fnsa 2
-0.87626
Jurs Fnsa 3
-0.07622
Jurs Fpsa 1
0.53789
Jurs Fpsa 2
0.34783
Jurs Fpsa 3
0.02401
Jurs Pnsa 1
240.69
Jurs Pnsa 2
-456.408
Jurs Pnsa 3
-39.6991
Jurs Ppsa 1
280.17
Jurs Ppsa 3
12.5072
Jurs Wnsa 1
125.366
Jurs Wnsa 2
-237.725
Jurs Wnsa 3
-20.6777
Jurs Wpsa 1
145.93
Jurs Wpsa 3
6.51453
Num Pi Bonds
0
Tcm Name En
Opium
Admet Psa 2 D
58.866
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.587
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
1
Admet Alog P98
3.278
Admet Ext Ppb
-9.9457
Drug Likeness
0.5420.777
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
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
19
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.28121
Shadow Xyfrac
0.58504
Shadow Xzfrac
0.8379
Shadow Yzfrac
0.81481
Strain Energy
46.06
Es Count Ss Ch2
1
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
325.131
Molecular Sasa
541.203
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.9358
Shadow Ylength
9.58985
Shadow Zlength
3.40058
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=C(C=C1CC2=NC=CC3=CC(=C(C=C32)O)O)O)OCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)O
Molecular Savol
476.767
Molecule Weight
325.39
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.81759
Admet Solubility
-4.307
Canonical Smiles
C1=CC(=C(C=C1CC2=NC=CC3=CC(=C(C=C32)O)O)O)OCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)O
Herb Alias Names
3'-Hydroxypapaverine18694-10-55-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenolPhenol, 5-((6,7-dimethoxy-1-isoquinolinyl)methyl)-2-methoxy-1-(3-Hydroxy-4-methoxybenzyl)-6,7-dimethoxyisoquinolineDTXSID90171955CHEBI:175148
Minimized Energy
2.83
Molecular Weight
325.130
Molecular Volume
257.59
Molecular Weight
325.36
Num Macro Chains
0
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Molecular Formula
C16H13NO4C19H19NO4
Num Rotatable Bonds
25
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
84.4707
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.062
Admet Ext Hepatotoxic
10.3764
Admet Unknown Alog P98
0
Molecular Surface Area
343.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
60.81
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
11.4154
Fda Maximum Daily Dose (Fdamdd)
0.344
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.9044
Admet Ext Ppb Applicability#Mdpvalue
0.283736
Molecular Fractional Polar Surface Area
0.176
Admet Ext Hepatotoxic Applicability#Md
11.7838
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000384
Quantitative Estimate Of Drug Likeness（Qed）
0.777