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: 9Ingredient: 1Target: 18Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11419
- Core Entity Id
- 15860
- Source Entity Count
- 1
- Preferred Name
- Armepavine
- Name En
- Pubchem Id
- 442169
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC
- Molecular Formula
- C19H23NO3
- Molecular Weight
- 313.3970
- Inchikey
- ZBKFZIUKXTWQTP-QGZVFWFLSA-N
- Inchi
- InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC
- Cas Id
- 524-20-9
- Ob Score
- 69.3090
- Mol Logp
- 3.1811
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.9410
- Polar Surface Area
- 41.9300
- Molecular Volume
- 269.5900
- Alogp
- 3.6360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Armepavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Armepavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Armepavine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Armepavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Armepavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dl-armepavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dl-armepavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
d,l-armepavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
d,l-armepavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
波斯罂粟;欧洲卫矛;荷叶;莲子;高加索罂粟;欧鼠李;偶数里
Role
TCM_name
Source
TCMBank
Preferred
No
Name
莲子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO SI YING SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera Gaertn
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera Gaertn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Persia Poppy ;European Euonymus;Hindu Lotus Leaf ;Hindu Lotus Seed;Caucasian Poppy*;GIossy Buckthorn ;Glossy Buckthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Armepavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-Armepavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
14400-96-5
Role
alias
Source
TCMBank
Preferred
No
Name
1alphaH-Armepavine
Role
alias
Source
TCMBank
Preferred
No
Name
28W0AOI5PG
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[(1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolin-1-yl]methyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
524-20-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
524-20-9
Role
alias
Source
HERB_v2
Preferred
No
Name
524-20-9
Role
alias
Source
TCMBank
Preferred
No
Name
5884-67-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5884-67-3
Role
alias
Source
HERB_v2
Preferred
No
Name
8A0GW472W3
Role
alias
Source
itcmdb_public
Preferred
No
Name
8A0GW472W3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LE4QO
Role
alias
Source
TCMBank
Preferred
No
Name
ARMEPAVINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
ARMEPAVINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkaloid D, from Evonymus europaea
Role
alias
Source
HERB_v2
Preferred
No
Name
Alkaloid D, from Evonymus europaea
Role
alias
Source
itcmdb_public
Preferred
No
Name
Armepavine
Role
alias
Source
HERB_v2
Preferred
No
Name
C09342
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1186477
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL451722
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451722
Role
alias
Source
HERB_v2
Preferred
No
Name
D,L-Armepavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
D,L-Armepavine
Role
alias
Source
HERB_v2
Preferred
No
Name
Evoeuropine
Role
alias
Source
HERB_v2
Preferred
No
Name
Evoeuropine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-(+)-Armepavine
Role
alias
Source
TCMBank
Preferred
No
Name
LS-193195
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000110731
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000110731
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-(((1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
R-Armepavine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-(+)-Armepavine
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-04340
Role
alias
Source
TCMBank
Preferred
No
Name
TimTec1_005225
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-28W0AOI5PG
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-8A0GW472W3 component ZBKFZIUKXTWQTP-KRWDZBQOSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-RE6Z59021R
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-RE6Z59021R
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC44853
Role
alias
Source
TCMBank
Preferred
No
Name
armepavine
Role
alias
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.固精缩尿止带药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
secure essence, reduce urination and check vaginal discharge
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(S)-Armepavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Dl-armepavined,l-armepavine波斯罂粟;欧洲卫矛;荷叶;莲子;高加索罂粟;欧鼠李;偶数里莲子BO SI YING SUNelumbo nucifera GaertnPersia Poppy ;European Euonymus;Hindu Lotus Leaf ;Hindu Lotus Seed;Caucasian Poppy*;GIossy Buckthorn ;Glossy Buckthorn(-)-Armepavine(R)-(-)-Armepavine14400-96-51alphaH-Armepavine28W0AOI5PG4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol4-[[(1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolin-1-yl]methyl]phenol4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol524-20-95884-67-38A0GW472W3AC1LE4QOARMEPAVINE [MI]Alkaloid D, from Evonymus europaeaC09342CHEMBL1186477CHEMBL451722EvoeuropineL-(+)-ArmepavineLS-193195MLS000110731Phenol, 4-(((1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-, (S)-R-ArmepavineS-(+)-ArmepavineSTOCK1N-04340TimTec1_005225UNII-28W0AOI5PGUNII-8A0GW472W3 component ZBKFZIUKXTWQTP-KRWDZBQOSA-NUNII-RE6Z59021RZINC4485314.收涩药(17-17)astringent medicinal3.固精缩尿止带药(6-6)secure essence, reduce urination and check vaginal discharge(S)-Armepavine
Cross References
Trusted external identifiers retained for this final record.
Cas
524-20-9
Herb
HBIN016854HBIN024300
Npass
NPC17659
Tcmid
173833550
Tcmsp
MOL007206
Sym Map
SMIT08685SMIT14383
Pub Chem
44216968029298348
Tcmbank
TCMBANKIN004935TCMBANKIN029686TCMBANKIN055148TCMBANKIN014859
Etcm Ingredient
Armepavined,l-armepavine(S)-Armepavine
Itcmdb Generated
ITX-INGREDIENT-24578D68DD37ITX-INGREDIENT-7854CE9B1E39ITX-INGREDIENT-8B563341D14FITX-INGREDIENT-901C9E37CCA9ITX-INGREDIENT-14C9DF01B701ITX-INGREDIENT-9ED400FBD978
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70813
Jx
1.90883
Jy
1.98164
Bic
0.74848
Cic
0.81542
Phi
4.77891
Sic
0.81973
Log D
3.611
Sc 0
23
Sc 1
25
Sc 2
35
Alog P
3.636
Chi 0
16.397
Chi 1
11.1177
Chi 2
9.81208
In Ch I
InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1
Mol Wt
313.397
Pmi X
135.385135.393
Cas Id
524-20-9
Energy
37.49
Sc 3 C
8
Sc 3 P
47
Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OCO(c1c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])[C@]2([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])c2c([H])c1OC([H])([H])[H])C([H])([H])[H]c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[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
120
37 Flag
37
Chi 3 C
1.50066
Chi 3 P
8.5159
Chi V 0
13.8737
Chi V 1
7.85009
Chi V 2
6.02298
C Count
19
Kappa 1
17.8112
Kappa 2
7.92
Kappa 3
3.9837
Mol Log P
3.181100000000002
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
91.567
Chi 3 Ch
0
Dipole X
5.670825.67086
Dipole Y
0.276390.27668
Dipole Z
-0.385220.38461
Iac Mean
1.40383
In Ch Ikey
ZBKFZIUKXTWQTP-QGZVFWFLSA-NZBKFZIUKXTWQTP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
69.30969.309058669.309059
Suppress
1
Tcm Name
波斯罂粟;欧洲卫矛;荷叶;莲子;高加索罂粟;欧鼠李;偶数里莲子
Admet Bbb
0.305
Chi V 3 C
0.76949
Chi V 3 P
4.63568
Es Sum D O
0
Es Sum T N
0
E Adj Equ
316.2
E Adj Mag
429.05
Hba Count
2
Hbd Count
1
Iac Total
64.5764
Jurs Rasa
0.811370.81358
Jurs Rncg
0.20942
Jurs Rncs
10.905511.0401
Jurs Rpcg
0.25784
Jurs Rpcs
1.806021.93057
Jurs Rpsa
0.186410.18862
Jurs Sasa
506.452509.62
Jurs Tasa
412.044413.493
Jurs Tpsa
94.408196.1269
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
88.097688.1004
Shadow Xz
56.023356.0292
Shadow Yz
34.957834.9613
Shadow Nu
3.050763.05117
Tcm Name2
BO SI YING SUNelumbo nucifera Gaertn
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/14.收涩药(17-17)/3.固精缩尿止带药(6-6)/莲子/Nelumbo nucifera Gaertn/Structure/d,l-armepavine.mol2/TCM_database/2003_3d_all/611.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
5.69065.69062
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
9.457
Es Sum Ss O
10.904
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1488
Kappa 2 Am
6.80636
Kappa 3 Am
3.30527
Num Hdonors
1
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
11.664
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.699
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
5.503
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.376
Jurs Dpsa 1
-146.095-150.712
Jurs Dpsa 3
47.499647.9324
Jurs Fnsa 1
0.644230.64786
Jurs Fnsa 2
-1.11017-1.11643
Jurs Fnsa 3
-0.07862-0.07933
Jurs Fpsa 1
0.352130.35576
Jurs Fpsa 2
0.143560.14504
Jurs Fpsa 3
0.014730.01517
Jurs Pnsa 1
326.273330.166
Jurs Pnsa 2
-562.244-568.952
Jurs Pnsa 3
-39.8128-40.4245
Jurs Ppsa 1
179.454180.179
Jurs Ppsa 3
7.507877.68684
Jurs Wnsa 1
165.242168.259
Jurs Wnsa 2
-284.75-289.949
Jurs Wnsa 3
-20.1633-20.6011
Jurs Wpsa 1
91.251891.4533
Jurs Wpsa 3
3.826163.89301
Num Pi Bonds
0
Tcm Name En
Nelumbo nucifera GaertnPersia Poppy ;European Euonymus;Hindu Lotus Leaf ;Hindu Lotus Seed;Caucasian Poppy*;GIossy Buckthorn ;Glossy Buckthorn
Level1 Name
14.收涩药(17-17)
Level2 Name
3.固精缩尿止带药(6-6)
Admet Psa 2 D
42.028
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
2.933
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.294
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.636
Admet Ext Ppb
-5.88591
Drug Likeness
0.941
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
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.076093.07613
Shadow Xyfrac
0.54345
Shadow Xzfrac
0.6534
Shadow Yzfrac
0.65795
Strain Energy
32.32
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
313.168
Molecular Sasa
534.902
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.174116.1743
Shadow Ylength
10.022710.0228
Shadow Zlength
5.301015.30164
Level1 Name En
astringent medicinal
Level2 Name En
secure essence, reduce urination and check vaginal discharge
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OCCN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC
Molecular Savol
465.928
Molecule Weight
313.43
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.45554
Admet Solubility
-4.408
Canonical Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC
Herb Alias Names
(-)-Armepavine524-20-9R-ArmepavineEvoeuropineArmepavine, (-)-(R)-(-)-ArmepavineUNII-RE6Z59021RAlkaloid D, from Evonymus europaeaARMEPAVINE [MI]
Minimized Energy
5.17
Molecular Weight
313.170
Molecular Volume
269.59271.65
Molecular Weight
313.39313.391
Molecule Formula
C19H23NO3131
Num Macro Chains
0
Molecular Formula
C19H23NO3
Molecular Formula
C19H23NO3
Molecular Formula
C19H23NO3
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8685.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
59.3394
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.162
Admet Ext Hepatotoxic
-0.114804
Admet Unknown Alog P98
0
Molecular Surface Area
339.29
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
4
Molecular Polar Surface Area
41.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.11
Admet Ext Ppb Applicability#Md
9.1674
Fda Maximum Daily Dose (Fdamdd)
0.9440.946
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4599
Admet Ext Ppb Applicability#Mdpvalue
0.99341
Molecular Fractional Polar Surface Area
0.123
Admet Ext Hepatotoxic Applicability#Md
9.06911
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009091
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.422425
Quantitative Estimate Of Drug Likeness（Qed）
0.941