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Herb: 2Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23406
- Core Entity Id
- 29200
- Source Entity Count
- 1
- Preferred Name
- Yuzirine
- Name En
- Pubchem Id
- 3085285
- Smiles Canonical
- COC1=C(C=C2C(=C1)C=CN=C2CC3=CC=C(C=C3)O)O
- Molecular Formula
- C17H15NO3
- Molecular Weight
- 281.3110
- Inchikey
- XUCRLUHFLBPVRO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H15NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-7,9-10,19-20H,8H2,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C=CN=C2CC3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2454
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7730
- Polar Surface Area
- 62.5800
- Molecular Volume
- 217.4600
- Alogp
- 3.0690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Juzirine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Juzirine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Juzirine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juzirine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Juzirine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yuzirine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yuzirine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
juzirine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
yuzirine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
酸枣仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SUAN ZAO REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spine Date Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-((4-Hydroxyphenyl)methyl)-6-methoxy-7-isoquinolinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-((4-Hydroxyphenyl)methyl)-6-methoxy-7-isoquinolinol
Role
alias
Source
TCMBank
Preferred
No
Name
1-((4-Hydroxyphenyl)methyl)-6-methoxy-7-isoquinolinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-((4-Hydroxyphenyl)methyl)-6-methoxy-7-isoquinolinol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-Hydroxybenzyl)-6-methoxyisoquinoline-7-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-(4-Hydroxybenzyl)-6-methoxyisoquinoline-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-[(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
64069-53-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
64069-53-0
Role
alias
Source
HERB_v2
Preferred
No
Name
64069-53-0
Role
alias
Source
TCMBank
Preferred
No
Name
64069-53-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-1-(4-hydroxybenzyl)-6-methoxyisoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-1-(4-hydroxybenzyl)-6-methoxyisoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-1-(4-hydroxybenzyl)-6-methoxyisoquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
7-Isoquinolinol, 1-((4-hydroxyphenyl)methyl)-6-methoxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-Isoquinolinol, 1-((4-hydroxyphenyl)methyl)-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Isoquinolinol, 1-((4-hydroxyphenyl)methyl)-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Isoquinolinol, 1-((4-hydroxyphenyl)methyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-1-(4'-hydroxybenzyl)-6-methoxyisoquinoline
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1MJ48I
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1MJ48I
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20214263
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID20214263
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20214263
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20214263
Role
alias
Source
HERB_v2
Preferred
No
Name
HYS6BR39QH
Role
alias
Source
HERB_v2
Preferred
No
Name
HYS6BR39QH
Role
alias
Source
itcmdb_public
Preferred
No
Name
J3.620.994A
Role
alias
Source
TCMBank
Preferred
No
Name
J3.620.994A
Role
alias
Source
SymMap_v2
Preferred
No
Name
Juzirine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Juzirine
Role
alias
Source
TCMBank
Preferred
No
Name
Juzirine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Juzirine
Role
alias
Source
HERB_v2
Preferred
No
Name
Yuzirine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yuzirine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Juzirine酸枣仁SUAN ZAO RENSpine Date Seed1-((4-Hydroxyphenyl)methyl)-6-methoxy-7-isoquinolinol1-(4-Hydroxybenzyl)-6-methoxyisoquinoline-7-ol1-[(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol64069-53-07-Hydroxy-1-(4-hydroxybenzyl)-6-methoxyisoquinoline7-Isoquinolinol, 1-((4-hydroxyphenyl)methyl)-6-methoxy-7-hydroxy-1-(4'-hydroxybenzyl)-6-methoxyisoquinolineAC1MJ48IDTXSID20214263HYS6BR39QHJ3.620.994A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031697HBIN048706
Npass
NPC256153
Tcmid
11986
Sym Map
SMIT16136
Tcm Id
49
Pub Chem
3085285
Tcmbank
TCMBANKIN007714TCMBANKIN010488TCMBANKIN054947
Etcm Ingredient
Juzirine
Itcmdb Generated
ITX-INGREDIENT-23C05E6F71B4ITX-INGREDIENT-D0AAC383DC6E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.649
Jx
2.0096
Jy
2.07209
Bic
0.73313
Cic
0.74331
Phi
3.66309
Sic
0.83076
Log D
3.15
Sc 0
21
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
3.069
Chi 0
14.8196
Chi 1
10.169
Chi 2
9.09353
In Ch I
InChI=1S/C17H15NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-7,9-10,19-20H,8H2,1H3
Mol Wt
281.311
Pmi X
87.0959
Energy
38.42
Sc 3 C
7
Sc 3 P
42
Smiles
COC1=C(C=C2C(=C1)C=CN=C2CC3=CC=C(C=C3)O)Oc1(OC([H])([H])[H])c([H])c(c([H])c([H])nc2C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])c2c([H])c1O[H]
Zagreb
110
Chi 3 C
1.36458
Chi 3 P
7.7109
Chi V 0
11.5758
Chi V 1
6.59657
Chi V 2
4.84606
Kappa 1
15.879
Kappa 2
7.05078
Kappa 3
3.67346
Mol Log P
3.245400000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
79.516
Chi 3 Ch
0
Dipole X
3.50687
Dipole Y
-3.13005
Dipole Z
0.00008
Iac Mean
1.47978
In Ch Ikey
XUCRLUHFLBPVRO-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
酸枣仁
Admet Bbb
-0.184
Chi V 3 C
0.55042
Chi V 3 P
3.45429
Es Sum D O
0
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
53.2722
Jurs Rasa
0.73493
Jurs Rncg
0.22111
Jurs Rncs
11.4669
Jurs Rpcg
0.2484
Jurs Rpcs
1.79986
Jurs Rpsa
0.26506
Jurs Sasa
460.417
Jurs Tasa
338.378
Jurs Tpsa
122.039
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
81.7899
Shadow Xz
45.5243
Shadow Yz
23.2418
Shadow Nu
4.73343
Tcm Name2
SUAN ZAO REN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/4639.mol2
Reference
583
Chi V 3 Ch
0
Dipole Mag
4.70056
Es Sum Aa N
4.406
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.275
Es Sum Ss O
5.126
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7011
Kappa 2 Am
5.61449
Kappa 3 Am
2.77925
Num Hdonors
2
Num Chains
4
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
14.134
Es Sum Aa Nh
0
Es Sum Aaa C
1.858
Es Sum Aas C
2.709
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
1.527
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-149.814
Jurs Dpsa 3
56.2203
Jurs Fnsa 1
0.66269
Jurs Fnsa 2
-1.0816
Jurs Fnsa 3
-0.10799
Jurs Fpsa 1
0.3373
Jurs Fpsa 2
0.14277
Jurs Fpsa 3
0.01412
Jurs Pnsa 1
305.115
Jurs Pnsa 2
-497.986
Jurs Pnsa 3
-49.7173
Jurs Ppsa 1
155.301
Jurs Ppsa 3
6.50299
Jurs Wnsa 1
140.48
Jurs Wnsa 2
-229.281
Jurs Wnsa 3
-22.8907
Jurs Wpsa 1
71.5033
Jurs Wpsa 3
2.99408
Num Pi Bonds
0
Tcm Name En
Spine Date Seed
Admet Psa 2 D
61.822
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.628
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
2
Admet Alog P98
3.069
Admet Ext Ppb
-9.06732
Drug Likeness
0.773
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
15
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.06442
Shadow Xyfrac
0.5895
Shadow Xzfrac
0.83127
Shadow Yzfrac
0.79292
Strain Energy
39.54
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
281.105
Molecular Sasa
478.467
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1004
Shadow Ylength
8.61734
Shadow Zlength
3.40142
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=C1)C=CN=C2CC3=CC=C(C=C3)O)O
Molecular Savol
424.263
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.11204
Admet Solubility
-3.701
Canonical Smiles
COC1=C(C=C2C(=C1)C=CN=C2CC3=CC=C(C=C3)O)O
Herb Alias Names
64069-53-01-[(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-olYuzirineHYS6BR39QH1-((4-Hydroxyphenyl)methyl)-6-methoxy-7-isoquinolinolDTXSID202142637-Isoquinolinol, 1-((4-hydroxyphenyl)methyl)-6-methoxy-7-Hydroxy-1-(4-hydroxybenzyl)-6-methoxyisoquinoline1-((4-HYDROXYPHENYL)METHYL)-6-METHOXY-ISOQUINOLIN-7-OL
Minimized Energy
-1.12
Molecular Weight
281.110
Molecular Volume
217.46
Molecular Weight
0281.3 g/mol281.306
Molecule Formula
C17H15NO3
Num Macro Chains
0
Molecular Formula
C17H15NO3
Molecular Formula
C17H15NO3
Molecular Formula
C17H15NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
107.911
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.366
Admet Ext Hepatotoxic
3.78166
Admet Unknown Alog P98
0
Molecular Surface Area
284.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
62.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.225
Admet Ext Ppb Applicability#Md
11.0917
Fda Maximum Daily Dose (Fdamdd)
0.346
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.3857
Admet Ext Ppb Applicability#Mdpvalue
0.439192
Molecular Fractional Polar Surface Area
0.22
Admet Ext Hepatotoxic Applicability#Md
11.9317
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000213
Quantitative Estimate Of Drug Likeness（Qed）
0.773