Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19073
- Core Entity Id
- 24379
- Source Entity Count
- 1
- Preferred Name
- Fagarine i
- Name En
- Pubchem Id
- 98570
- Smiles Canonical
- CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
- Molecular Formula
- C21H23NO5
- Molecular Weight
- 369.4170
- Inchikey
- HYBRYAPKQCZIAE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
- Isomeric Smiles
- CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
- Cas Id
- 24240-04-8
- Ob Score
- 25.5288
- Mol Logp
- 2.8458
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8110
- Polar Surface Area
- 57.2300
- Molecular Volume
- 301.1500
- Alogp
- 3.1520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fagarine I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fagarine i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fagarine i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24240-04-8
Role
alias
Source
HERB_v2
Preferred
No
Name
24240-04-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
485-91-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
485-91-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Allocryptopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allocryptopine
Role
alias
Source
HERB_v2
Preferred
No
Name
Allocrytopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allocrytopine
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalictrimine
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalictrimine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Allocryptopine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Allocryptopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Fagarine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Fagarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Allocryptopine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Allocryptopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Homochelidonine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Homochelidonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
博落回
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO LUO HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pink Plumepoppy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.alpha.-Fagarine
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Homochelidonine
Role
alias
Source
TCMBank
Preferred
No
Name
.gamma.-Homochelidonine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dimethoxy-6-methyl-5,6,7,8,14,15-hexahydrobenzo[c][1,3]dioxolo[4',5':4, 5]benzo[g]azecin-14-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dimethoxy-6-methyl-5,7,8,15-tetrahydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-g]benzo[c]azecin-14(6H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dimethoxy-6-methyl-5H,7H,8H,11H,15H-benzo[1'',2''-8',9']azecino[5',4'-2,1] benzo[4,5-d]1,3-dioxolan-14-one
Role
alias
Source
TCMBank
Preferred
No
Name
48216-02-0
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1540
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methylbenzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0^{4,9}.0^{16,20}]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
9084AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L409I
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4720
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6OPD
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000293
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-138447
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000730626
Role
alias
Source
TCMBank
Preferred
No
Name
Allocryptopin
Role
alias
Source
TCMBank
Preferred
No
Name
BAS 00216246
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027872
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50130203
Role
alias
Source
TCMBank
Preferred
No
Name
BG00708515
Role
alias
Source
TCMBank
Preferred
No
Name
BG01657712
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K86670801-001-01-1
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl- (VAN) (8CI)(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo[e][1,5-k][3]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl- (VAN8C
Role
alias
Source
TCMBank
Preferred
No
Name
Bio-0227
Role
alias
Source
TCMBank
Preferred
No
Name
C-21100
Role
alias
Source
TCMBank
Preferred
No
Name
C02134
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-104087
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17390
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL520043
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-626-5
Role
alias
Source
TCMBank
Preferred
No
Name
EK27J8ROYB
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0632205
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0701356
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2735D09
Role
alias
Source
TCMBank
Preferred
No
Name
HYBRYAPKQCZIAE-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6414657551
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001784
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000765018
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-742-532
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 404531
Role
alias
Source
TCMBank
Preferred
No
Name
NSC148824
Role
alias
Source
TCMBank
Preferred
No
Name
NSC645286
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_535693
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_700961
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100541
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL673252
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000283023
Role
alias
Source
TCMBank
Preferred
No
Name
ST50219181
Role
alias
Source
TCMBank
Preferred
No
Name
ST5219181
Role
alias
Source
TCMBank
Preferred
No
Name
STL372863
Role
alias
Source
TCMBank
Preferred
No
Name
Taliktrimin
Role
alias
Source
TCMBank
Preferred
No
Name
Taliktrimin (thalictrimine)
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-EK27J8ROYB
Role
alias
Source
TCMBank
Preferred
No
Name
W1169
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC19204597
Role
alias
Source
TCMBank
Preferred
No
Name
[1,3]Benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-allocryptopine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
24240-04-8485-91-6AllocryptopineAllocrytopineThalictriminealpha-Allocryptopinealpha-Fagarinebeta-Allocryptopinebeta-Homochelidonine博落回BO LUO HUIPink Plumepoppy.alpha.-Fagarine.beta.-Homochelidonine.gamma.-Homochelidonine3,4-Dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one3,4-dimethoxy-6-methyl-5,6,7,8,14,15-hexahydrobenzo[c][1,3]dioxolo[4',5':4, 5]benzo[g]azecin-14-one3,4-dimethoxy-6-methyl-5,7,8,15-tetrahydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-g]benzo[c]azecin-14(6H)-one3,4-dimethoxy-6-methyl-5H,7H,8H,11H,15H-benzo[1'',2''-8',9']azecino[5',4'-2,1] benzo[4,5-d]1,3-dioxolan-14-one48216-02-04CN-15405,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methylbenzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0^{4,9}.0^{16,20}]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one9084AFAC1L409IAC1Q4720AC1Q6OPDACon1_000293AIDS-138447AKOS000730626AllocryptopinBAS 00216246BBL027872BDBM50130203BG00708515BG01657712BRD-K86670801-001-01-1Benzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl-Benzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl- (VAN) (8CI)(9CI)Benzo[e][1,5-k][3]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl- (VAN8CBio-0227C-21100C02134CCG-104087CHEBI:17390CHEMBL520043EINECS 207-626-5EK27J8ROYBFT-0632205FT-0701356HMS2735D09HYBRYAPKQCZIAE-UHFFFAOYSA-NMCULE-6414657551MEGxp0_001784MLS000765018MolPort-001-742-532NSC 404531NSC148824NSC645286Oprea1_535693Oprea1_700961Q-100541SCHEMBL673252SMR000283023ST50219181ST5219181STL372863TaliktriminTaliktrimin (thalictrimine)UNII-EK27J8ROYBW1169ZINC19204597[1,3]Benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
24240-04-8485-91-6
Herb
HBIN026336HBIN015218
Npass
NPC67978
Tcmid
3737039364930
Tcmsp
MOL000792
Sym Map
SMIT03314SMIT14239
Tcm Id
15534632569751553517452174531754421374213752137621377
Pub Chem
98570
Tcmbank
TCMBANKIN053476TCMBANKIN061353
Etcm Ingredient
Allocryptopine
Itcmdb Generated
ITX-INGREDIENT-17B41FB20ACEITX-INGREDIENT-6DC431EDF645
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77842
Jx
1.73481
Jy
1.82404
Bic
0.7253
Cic
0.97646
Phi
5.07715
Sic
0.79463
Log D
2.372
Sc 0
27
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
3.152
Chi 0
18.9659
Chi 1
13.1009
Chi 2
11.7193
In Ch I
InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
Mol Wt
369.4170000000001
Pmi X
168.021
Cas Id
24240-04-8485-91-6
Energy
98.73
Sc 3 C
10
Sc 3 P
60
Smiles
c1([H])c([H])c(C([H])([H])C(=O)c(c([H])c(OC([H])([H])O2)c2c3[H])c3C([H])([H])C([H])([H])N(C([H])([H])[H])C4([H])[H])c4c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
146
Chi 3 C
1.76595
Chi 3 P
10.3776
Chi V 0
15.8334
Chi V 1
8.97373
Chi V 2
6.8891
Kappa 1
20.28
Kappa 2
8.78853
Kappa 3
4.15999
Mol Log P
2.845800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
101.727
Chi 3 Ch
0
Dipole X
3.07601
Dipole Y
-4.8767
Dipole Z
0.41536
Iac Mean
1.48605
In Ch Ikey
HYBRYAPKQCZIAE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.5287764325.529
Suppress
0
Tcm Name
博落回
Admet Bbb
-0.072
Chi V 3 C
0.88826
Chi V 3 P
5.18615
Es Sum D O
13.139
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
5
Hbd Count
0
Iac Total
74.3026
Jurs Rasa
0.81051
Jurs Rncg
0.16191
Jurs Rncs
1.52671
Jurs Rpcg
0.17891
Jurs Rpcs
0.73463
Jurs Rpsa
0.18948
Jurs Sasa
545.326
Jurs Tasa
441.993
Jurs Tpsa
103.333
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
102.739
Shadow Xz
55.5575
Shadow Yz
34.3746
Shadow Nu
3.31688
Tcm Name2
BO LUO HUI
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/303.mol2
Reference
6, 658, 5364, 5508
Chi V 3 Ch
0
Dipole Mag
5.78069
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
0
Es Sum Ss O
22.023
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.2815
Kappa 2 Am
7.49843
Kappa 3 Am
3.4226
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.579
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.384
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.07
Es Sum S Ch3
5.325
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2
Jurs Dpsa 1
-11.5532
Jurs Dpsa 3
54.5014
Jurs Fnsa 1
0.51059
Jurs Fnsa 2
-1.09295
Jurs Fnsa 3
-0.06725
Jurs Fpsa 1
0.4894
Jurs Fpsa 2
0.45716
Jurs Fpsa 3
0.03269
Jurs Pnsa 1
278.44
Jurs Pnsa 2
-596.01
Jurs Pnsa 3
-36.6719
Jurs Ppsa 1
266.886
Jurs Ppsa 3
17.8296
Jurs Wnsa 1
151.84
Jurs Wnsa 2
-325.02
Jurs Wnsa 3
-19.9981
Jurs Wpsa 1
145.54
Jurs Wpsa 3
9.72293
Num Pi Bonds
0
Tcm Name En
Pink Plumepoppy
Admet Psa 2 D
56.373
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.75
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
3.152
Admet Ext Ppb
1.39354
Drug Likeness
0.811
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
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
6
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
24
Organic Count
27
Rad Of Gyration
4.30196
Shadow Xyfrac
0.62051
Shadow Xzfrac
0.68536
Shadow Yzfrac
0.68862
Strain Energy
61.39
Es Count Ss Ch2
5
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
369.158
Molecular Sasa
588.533
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
16.3974
Shadow Ylength
10.0974
Shadow Zlength
4.94361
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
Molecular Savol
515.028
Molecule Weight
369.45
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.01054
Admet Solubility
-4.921
Canonical Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
Herb Alias Names
Allocryptopine485-91-624240-04-8Thalictriminealpha-AllocryptopineAllocrytopinealpha-Fagarinebeta-Homochelidoninebeta-Allocryptopine
Minimized Energy
37.34
Molecular Weight
369.160
Molecular Volume
301.15
Molecular Weight
369.411
Molecule Formula
C21H23NO5
Num Macro Chains
0
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
62.7385
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.725
Admet Ext Hepatotoxic
-1.72249
Admet Unknown Alog P98
0
Molecular Surface Area
381.09
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
57.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.106
Admet Ext Ppb Applicability#Md
9.05004
Fda Maximum Daily Dose (Fdamdd)
0.214
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9377
Admet Ext Ppb Applicability#Mdpvalue
0.995953
Molecular Fractional Polar Surface Area
0.15
Admet Ext Hepatotoxic Applicability#Md
9.63201
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.185163
Quantitative Estimate Of Drug Likeness（Qed）
0.811