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: 1Reference: 9Target: 12Links: 33
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25255
- Core Entity Id
- 31265
- Source Entity Count
- 1
- Preferred Name
- Lycorine
- Name En
- Pubchem Id
- 72378
- Smiles Canonical
- O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
- Molecular Formula
- C16H17NO4
- Molecular Weight
- 287.3150
- Inchikey
- XGVJWXAYKUHDOO-DANNLKNASA-N
- Inchi
- InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1
- Isomeric Smiles
- C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4
- Cas Id
- 2188-68-3
- Ob Score
- 12.6157
- Mol Logp
- 0.7486
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6900
- Polar Surface Area
- 62.1600
- Molecular Volume
- 221.5700
- Alogp
- 0.7130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lycorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lycorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lycorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lycorine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lycorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
水仙花;君子兰;文殊兰;水仙根;石蒜;仙茅;大一枝箭;文殊兰;日本文殊兰;西南文殊兰;雪片莲;灌木文殊兰;水鬼蕉叶;肝风草;肝风草;孤挺花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI XIAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Narcissus Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Lycorine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Lycorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
476-28-8
Role
alias
Source
HERB_v2
Preferred
No
Name
476-28-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amarylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amarylline
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-503-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-503-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Galanthidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Galanthidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Licorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Licorine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 401360
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 401360
Role
alias
Source
itcmdb_public
Preferred
No
Name
Narcissine
Role
alias
Source
HERB_v2
Preferred
No
Name
Narcissine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-I9Q105R5BU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-I9Q105R5BU
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5,7,12b,12c-Hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol, (1S,2S,12bS, 12cS)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,5,7,12b,12c-Hexahydro-1H-[1,3]-dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
2-epi-Lycorine
Role
alias
Source
TCMBank
Preferred
No
Name
3,12-[methylenebis(oxy)]-galanthan-1.alpha.,2.beta.-diol
Role
alias
Source
TCMBank
Preferred
No
Name
3,2.beta.-diol
Role
alias
Source
TCMBank
Preferred
No
Name
3,3a-Didehydrolycoran-1alpha,2beta-diol
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-(methylenedioxy)-3,12-didehydrogalanthan-1alpha,2beta-diol
Role
alias
Source
TCMBank
Preferred
No
Name
AC-20268
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2HYJ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6ZRB
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-46629
Role
alias
Source
TCMBank
Preferred
No
Name
AK115153
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000278045
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965245
Role
alias
Source
TCMBank
Preferred
No
Name
AN-24834
Role
alias
Source
TCMBank
Preferred
No
Name
AN-50515
Role
alias
Source
TCMBank
Preferred
No
Name
AX8136904
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000100
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50221066
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K64909280-001-02-7
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001302
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000022
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000502
Role
alias
Source
TCMBank
Preferred
No
Name
C08532
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208232
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6601
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL400092
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL583716
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60197208
Role
alias
Source
TCMBank
Preferred
No
Name
GNF-PF-4974
Role
alias
Source
TCMBank
Preferred
No
Name
Galanthan-1, 3,12-didehydro-9,10-[methylenebis(oxy)]-, (1.alpha.,2.beta.)-
Role
alias
Source
TCMBank
Preferred
No
Name
Galanthan-1, 3,4-didehydro-11,12-[methylenebis(oxy)]-, (1.alpha.,2.beta.)-
Role
alias
Source
TCMBank
Preferred
No
Name
Galanthan-1,2-diol, 3,12-didehydro-9,10-(methylenebis(oxy))-, (1-alpha,2-beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
Galanthan-1,2-diol, 3,12-didehydro-9,10-(methylenebis(oxy))-, (1-alpha,2-beta)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1361B04
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1791B04
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1989B04
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3402B04
Role
alias
Source
TCMBank
Preferred
No
Name
I9Q105R5BU
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_033772
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000022
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002590
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005158
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_000043
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_000044
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000022
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000022
Role
alias
Source
TCMBank
Preferred
No
Name
LS-88398
Role
alias
Source
TCMBank
Preferred
No
Name
Likorin
Role
alias
Source
TCMBank
Preferred
No
Name
Lycoran-1-alpha,2-beta-diol, 3,3-alpha-didehydro-
Role
alias
Source
TCMBank
Preferred
No
Name
Lycoran-1.alpha., 3,3a-didehydro-
Role
alias
Source
TCMBank
Preferred
No
Name
Lycoran-1alpha,2beta-diol, 3,3a-didehydro-
Role
alias
Source
TCMBank
Preferred
No
Name
Lycoran-1alpha,2beta-diol, 3,3a-didehydro- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Lycorine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4471227410
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00221746
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00243111
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-882-129
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163413-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163413-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003767
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-401360
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-683873
Role
alias
Source
TCMBank
Preferred
No
Name
QTL1_000052
Role
alias
Source
TCMBank
Preferred
No
Name
SC-19266
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL626071
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000184
Role
alias
Source
TCMBank
Preferred
No
Name
ST085774
Role
alias
Source
TCMBank
Preferred
No
Name
ST24047513
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-67168
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC21992900
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3881372
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
水仙花;君子兰;文殊兰;水仙根;石蒜;仙茅;大一枝箭;文殊兰;日本文殊兰;西南文殊兰;雪片莲;灌木文殊兰;水鬼蕉叶;肝风草;肝风草;孤挺花SHUI XIAN HUAChinese Narcissus Flower(-)-Lycorine476-28-8AmaryllineEINECS 207-503-6GalanthidineLicorineNSC 401360NarcissineUNII-I9Q105R5BU2,4,5,7,12b,12c-Hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol, (1S,2S,12bS, 12cS)-2,5,7,12b,12c-Hexahydro-1H-[1,3]-dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol2-epi-Lycorine3,12-[methylenebis(oxy)]-galanthan-1.alpha.,2.beta.-diol3,2.beta.-diol3,3a-Didehydrolycoran-1alpha,2beta-diol9,10-(methylenedioxy)-3,12-didehydrogalanthan-1alpha,2beta-diolAC-20268AC1L2HYJAC1Q6ZRBAJ-46629AK115153AKOS000278045AKOS015965245AN-24834AN-50515AX8136904BCBcMAP01_000100BDBM50221066BRD-K64909280-001-02-7BSPBio_001302Bio2_000022Bio2_000502C08532CCG-208232CHEBI:6601CHEMBL400092CHEMBL583716DTXSID60197208GNF-PF-4974Galanthan-1, 3,12-didehydro-9,10-[methylenebis(oxy)]-, (1.alpha.,2.beta.)-Galanthan-1, 3,4-didehydro-11,12-[methylenebis(oxy)]-, (1.alpha.,2.beta.)-Galanthan-1,2-diol, 3,12-didehydro-9,10-(methylenebis(oxy))-, (1-alpha,2-beta)-Galanthan-1,2-diol, 3,12-didehydro-9,10-(methylenebis(oxy))-, (1-alpha,2-beta)- (9CI)HMS1361B04HMS1791B04HMS1989B04HMS3402B04I9Q105R5BUIDI1_033772KBio2_000022KBio2_002590KBio2_005158KBio3_000043KBio3_000044KBioGR_000022KBioSS_000022LS-88398LikorinLycoran-1-alpha,2-beta-diol, 3,3-alpha-didehydro-Lycoran-1.alpha., 3,3a-didehydro-Lycoran-1alpha,2beta-diol, 3,3a-didehydro-Lycoran-1alpha,2beta-diol, 3,3a-didehydro- (8CI)Lycorine hydrochlorideMCULE-4471227410MFCD00221746MFCD00243111MolPort-000-882-129NCGC00163413-01NCGC00163413-02NCI60_003767NSC-401360NSC-683873QTL1_000052SC-19266SCHEMBL626071SMP1_000184ST085774ST24047513STOCK1N-67168ZINC21992900ZINC3881372
Cross References
Trusted external identifiers retained for this final record.
Cas
2188-68-3
Hit
C0201
Herb
HBIN034010HBIN034011HBIN036348
Npass
NPC181653
Tcmid
1323424999
Tcmsp
MOL004136
Sym Map
SMIT00555SMIT02377
Tcm Id
2633108381329113292132931577315867160071610216123161241685818484184852034520346203472034823278232792424
Pub Chem
72378
Tcmbank
TCMBANKIN053692TCMBANKIN058634
Etcm Ingredient
Lycorine
Itcmdb Generated
ITX-INGREDIENT-7898C89DF22FITX-INGREDIENT-92CBFB9C671A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.55851
Jx
1.6434
Jy
1.7158
Bic
0.7325
Cic
0.83379
Phi
2.43441
Sic
0.81016
Log D
-0.778
Sc 0
21
Sc 1
25
Sc 2
39
Type
Other ingredients
Alog P
0.713
Chi 0
14.1375
Chi 1
10.2203
Chi 2
9.90641
In Ch I
InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1
Mol Wt
287.3150000000001
Pmi X
125.322
Cas Id
2188-68-3
Energy
65.23
Sc 3 C
10
Sc 3 P
59
Smiles
C1([H])([H])Oc(c([H])c([C@@]2([H])[C@@]([H])(C(=C([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C3([H])[H])N3C4([H])[H])c4c5[H])c5O1
Zagreb
128
Chi 3 C
1.61979
Chi 3 P
9.32287
Chi V 0
11.528
Chi V 1
7.45381
Chi V 2
6.31814
Kappa 1
13.44
Kappa 2
4.74687
Kappa 3
1.86153
Mol Log P
0.7485999999999995
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.181
Chi 3 Ch
0
Dipole X
5.0574
Dipole Y
-3.49134
Dipole Z
-0.64395
Iac Mean
1.52458
In Ch Ikey
XGVJWXAYKUHDOO-DANNLKNASA-N
Is Chiral
0
Ob Score
12.615660712.616
Suppress
0
Tcm Name
水仙花;君子兰;文殊兰;水仙根;石蒜;仙茅;大一枝箭;文殊兰;日本文殊兰;西南文殊兰;雪片莲;灌木文殊兰;水鬼蕉叶;肝风草;肝风草;孤挺花
Admet Bbb
-0.928
Chi V 3 C
0.89309
Chi V 3 P
5.27079
Es Sum D O
0
Es Sum T N
0
E Adj Equ
339.377
E Adj Mag
490.261
Hba Count
2
Hbd Count
2
Iac Total
57.9344
Jurs Rasa
0.67939
Jurs Rncg
0.20162
Jurs Rncs
6.9129
Jurs Rpcg
0.23745
Jurs Rpcs
11.7573
Jurs Rpsa
0.3206
Jurs Sasa
422.691
Jurs Tasa
287.175
Jurs Tpsa
135.517
Num Atoms
21
Num Bonds
25
Num Rings
5
Shadow Xy
73.2913
Shadow Xz
41.2785
Shadow Yz
30.9041
Shadow Nu
2.52989
Tcm Name2
SHUI XIAN HUA
V Adj Equ
224.92
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5040.mol2
Reference
4, 658, 3829, 3931, 3952, 4000, 4125, 4952, 5026, 5369, 5501, 5507
Chi V 3 Ch
0
Dipole Mag
6.17911
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
20.693
Es Sum Ss O
10.944
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3186
Kappa 2 Am
4.15006
Kappa 3 Am
1.57952
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.027
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.806
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.851
Es Sum Dss C
1.265
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.398
Jurs Dpsa 1
-105.809
Jurs Dpsa 3
64.6247
Jurs Fnsa 1
0.62516
Jurs Fnsa 2
-1.20715
Jurs Fnsa 3
-0.12411
Jurs Fpsa 1
0.37483
Jurs Fpsa 2
0.25033
Jurs Fpsa 3
0.02878
Jurs Pnsa 1
264.25
Jurs Pnsa 2
-510.251
Jurs Pnsa 3
-52.4574
Jurs Ppsa 1
158.441
Jurs Ppsa 3
12.1673
Jurs Wnsa 1
111.696
Jurs Wnsa 2
-215.679
Jurs Wnsa 3
-22.1733
Jurs Wpsa 1
66.9717
Jurs Wpsa 3
5.14302
Num Pi Bonds
0
Tcm Name En
Chinese Narcissus Flower
Admet Psa 2 D
62.843
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.088
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.41
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
0.713
Admet Ext Ppb
0.63007
Drug Likeness
0.69
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
0
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
5
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
23
Organic Count
21
Rad Of Gyration
3.19455
Shadow Xyfrac
0.66108
Shadow Xzfrac
0.70557
Shadow Yzfrac
0.70521
Strain Energy
24.11
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
287.116
Molecular Sasa
440.147
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1658
Shadow Ylength
9.11283
Shadow Zlength
4.80882
Admet Bbb Level
3
Isomeric Smiles
C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4
Molecular Savol
385.608
Molecule Weight
287.34
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.9083
Admet Solubility
-2.288
Canonical Smiles
C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5O)O)OCO4
Herb Alias Names
476-28-8AmaryllineGalanthidineNarcissineLicorine(-)-LycorineNSC 401360EINECS 207-503-6UNII-I9Q105R5BU
Minimized Energy
41.12
Molecular Weight
287.120
Molecular Volume
221.57
Molecular Weight
287.31
Molecule Formula
C16H17NO4
Num Macro Chains
0
Molecular Formula
C16H17NO4
Molecular Formula
C16H17NO4
Molecular Formula
C16H17NO4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
94.841
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.985
Admet Ext Hepatotoxic
-0.890079
Admet Unknown Alog P98
0
Molecular Surface Area
253.4
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
62.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.215
Admet Ext Ppb Applicability#Md
13.5819
Fda Maximum Daily Dose (Fdamdd)
0.909
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.5248
Admet Ext Ppb Applicability#Mdpvalue
0.000632
Molecular Fractional Polar Surface Area
0.245
Admet Ext Hepatotoxic Applicability#Md
13.202
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.690