Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27870
- Core Entity Id
- 34162
- Source Entity Count
- 1
- Preferred Name
- Norarmepavine
- Name En
- Pubchem Id
- 317405
- Smiles Canonical
- COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OC
- Molecular Formula
- C18H21NO3
- Molecular Weight
- 299.3700
- Inchikey
- NKBBUUNAVOMVER-INIZCTEOSA-N
- Inchi
- InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.8389
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.9110
- Polar Surface Area
- 50.7200
- Molecular Volume
- 252.4400
- Alogp
- 3.1010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norarmepavine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-Norarmepavine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-Norarmepavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-norarmepavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-norarmepavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norarmepavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norarmepavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Norarmepavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norarmepavine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
norarmepavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红楠皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
红楠皮;莲子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG NAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HONG NAN PI;LIAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Nanmu Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Red Nanmu Bark ;Hindu Lotus Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3195-01-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3195-01-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
6392-40-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6392-40-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1OE5L2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OE5L2
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS040762122
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762122
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50292465
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50292465
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50292465
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50292465
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL453038
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL453038
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL453038
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL453038
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510363
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510363
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70312041
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70312041
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2198P24
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2198P24
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2198P24
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS2198P24
Role
alias
Source
HERB_v2
Preferred
No
Name
L-(-)-N-norarmepavine
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-(-)-N-norarmepavine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-(-)-N-norarmepavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-(-)-N-norarmepavine
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574923
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574923
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000575014
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000575014
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000575014
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS000575014
Role
alias
Source
itcmdb_public
Preferred
No
Name
NKBBUUNAVOMVER-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NKBBUUNAVOMVER-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC249178
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC249178
Role
alias
Source
HERB_v2
Preferred
No
Name
Norarmepavine
Role
alias
Source
TCMBank
Preferred
No
Name
Norarmepavine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Norarmepavine
Role
alias
Source
HERB_v2
Preferred
No
Name
Norarmepavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13184886
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13184886
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000156290
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000156290
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR000156290
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156290
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC24717722
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC24717722
Role
alias
Source
SymMap_v2
Preferred
No
Name
dl-N-Norarmepavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-N-Norarmepavine
Role
alias
Source
HERB_v2
Preferred
No
Name
n-norarmepavine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N-Norarmepavine红楠皮红楠皮;莲子HONG NAN PIHONG NAN PI;LIAN ZIRed Nanmu BarkRed Nanmu Bark ;Hindu Lotus Seed3195-01-54-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol6392-40-1AC1OE5L2AKOS040762122BDBM50292465CHEMBL453038CHEMBL510363DTXSID70312041HMS2198P24L-(-)-N-norarmepavineMLS000574923MLS000575014NKBBUUNAVOMVER-UHFFFAOYSA-NNSC249178SCHEMBL13184886SMR000156290ZINC24717722dl-N-Norarmepavine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037164HBIN037292
Npass
NPC207824NPC60538
Tcmid
1570431721
Sym Map
SMIT16898SMIT19392
Pub Chem
3174056999736
Tcmbank
TCMBANKIN023589TCMBANKIN049909TCMBANKIN051431TCMBANKIN061551
Etcm Ingredient
Norarmepavine
Itcmdb Generated
ITX-INGREDIENT-0F330BB9BF3AITX-INGREDIENT-1FF5A4F842C9ITX-INGREDIENT-5A4790C20D17ITX-INGREDIENT-FC2BC9B8995D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60693
Jx
1.85951
Jy
1.92678
Bic
0.73507
Cic
0.85249
Phi
4.54521
Sic
0.80883
Log D
2.689
Sc 0
22
Sc 1
24
Sc 2
33
Type
Other ingredients
Alog P
3.101
Chi 0
15.5267
Chi 1
10.707
Chi 2
9.28457
In Ch I
InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3/t16-/m0/s1
Mol Wt
299.37
Pmi X
125.6
Energy
37.35
Sc 3 C
7
Sc 3 P
44
Smiles
COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OCc1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N([H])[C@]2([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])c2c([H])c1OC([H])([H])[H]
Zagreb
114
Chi 3 C
1.29554
Chi 3 P
8.02817
Chi V 0
12.9265
Chi V 1
7.47067
Chi V 2
5.53328
Kappa 1
16.8438
Kappa 2
7.71349
Kappa 3
3.92561
Mol Log P
2.838900000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
86.273
Chi 3 Ch
0
Dipole X
1.82012
Dipole Y
-5.6512
Dipole Z
-0.35877
Iac Mean
1.42505
In Ch Ikey
NKBBUUNAVOMVER-INIZCTEOSA-NNKBBUUNAVOMVER-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
红楠皮红楠皮;莲子
Admet Bbb
-0.01
Chi V 3 C
0.59769
Chi V 3 P
4.18204
Es Sum D O
0
Es Sum T N
0
E Adj Equ
295.827
E Adj Mag
398.93
Hba Count
2
Hbd Count
2
Iac Total
61.2772
Jurs Rasa
0.80423
Jurs Rncg
0.20957
Jurs Rncs
10.958
Jurs Rpcg
0.26105
Jurs Rpcs
1.70236
Jurs Rpsa
0.19576
Jurs Sasa
496.127
Jurs Tasa
399.001
Jurs Tpsa
97.1257
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
86.7192
Shadow Xz
51.0224
Shadow Yz
31.1131
Shadow Nu
3.75702
Tcm Name2
HONG NAN PIHONG NAN PI;LIAN ZI
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6358.mol2/TCM_database/2007_3d_all/15713.mol2
Reference
66, 660
Chi V 3 Ch
0
Dipole Mag
5.9479
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.4
Es Sum Ss O
10.826
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1863
Kappa 2 Am
6.58454
Kappa 3 Am
3.23017
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
11.545
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.606
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
3.328
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.568
Es Sum Sss N
0
Jurs Dpsa 1
-197.601
Jurs Dpsa 3
48.0201
Jurs Fnsa 1
0.69914
Jurs Fnsa 2
-1.20395
Jurs Fnsa 3
-0.08197
Jurs Fpsa 1
0.30085
Jurs Fpsa 2
0.12115
Jurs Fpsa 3
0.01482
Jurs Pnsa 1
346.864
Jurs Pnsa 2
-597.31
Jurs Pnsa 3
-40.6631
Jurs Ppsa 1
149.263
Jurs Ppsa 3
7.35696
Jurs Wnsa 1
172.088
Jurs Wnsa 2
-296.342
Jurs Wnsa 3
-20.1741
Jurs Wpsa 1
74.0535
Jurs Wpsa 3
3.64998
Num Pi Bonds
0
Tcm Name En
Red Nanmu Bark ;Hindu Lotus Seed Red Nanmu Bark
Admet Psa 2 D
51.485
Es Count Aa N
0
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.815
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.243
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
3.101
Admet Ext Ppb
-7.0439
Drug Likeness
0.911
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
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
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
2.94603
Shadow Xyfrac
0.55605
Shadow Xzfrac
0.74466
Shadow Yzfrac
0.74953
Strain Energy
33.38
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
299.152
Molecular Sasa
520.497
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0443
Shadow Ylength
9.72015
Shadow Zlength
4.27048
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OCCOC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)OC
Molecular Savol
454.51
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.05256
Admet Solubility
-3.977
Canonical Smiles
COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OC
Herb Alias Names
dl-N-NorarmepavineNorarmepavineCHEMBL5103636392-40-13195-01-5NSC249178MLS000574923SCHEMBL13184886DTXSID70312041NKBBUUNAVOMVER-UHFFFAOYSA-N
Minimized Energy
3.97
Molecular Weight
299.150
Molecular Volume
252.44
Molecular Weight
299.364299.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
79.3016
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.517
Admet Ext Hepatotoxic
0.545456
Admet Unknown Alog P98
0
Molecular Surface Area
312.68
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
50.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.152
Admet Ext Ppb Applicability#Md
9.15172
Fda Maximum Daily Dose (Fdamdd)
0.960
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.8613
Admet Ext Ppb Applicability#Mdpvalue
0.993815
Molecular Fractional Polar Surface Area
0.162
Admet Ext Hepatotoxic Applicability#Md
9.38302
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.028542
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.277862
Quantitative Estimate Of Drug Likeness（Qed）
0.911