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: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21707
- Core Entity Id
- 27314
- Source Entity Count
- 1
- Preferred Name
- Fordimine
- Name En
- Pubchem Id
- 5462442
- Smiles Canonical
- CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@@H]23
- Molecular Formula
- C16H20N2O
- Molecular Weight
- 256.3490
- Inchikey
- YYWGABLTRMRUIT-HWWQOWPSSA-N
- Inchi
- InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
- Isomeric Smiles
- CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4
- Cas Id
- Ob Score
- 55.1138
- Mol Logp
- 2.0921
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6980
- Polar Surface Area
- 41.1300
- Molecular Volume
- 212.3100
- Alogp
- 1.2590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fordimine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fordimine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fordimine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fordimine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fordimine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Huperzine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Huperzine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Huperzine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
huperzine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
千层塔(蛇足石杉)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
华南马尾杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA NAN MA WEI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIAN CENG TA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fordi Phlegmariurus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Serrate Clubmoss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Huperzine B
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Huperzine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9R,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,9R,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5R,10bR)-12-methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5R,10bR)-12-methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
103548-82-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
103548-82-9
Role
alias
Source
HERB_v2
Preferred
No
Name
1gpn
Role
alias
Source
itcmdb_public
Preferred
No
Name
1gpn
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL245079
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL245079
Role
alias
Source
itcmdb_public
Preferred
No
Name
DC3Z5425Y5
Role
alias
Source
HERB_v2
Preferred
No
Name
DC3Z5425Y5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fordimine
Role
alias
Source
HERB_v2
Preferred
No
Name
Fordimine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lycodin-1(18H)-one, 8,15-didehydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lycodin-1(18H)-one, 8,15-didehydro-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Huperzine B千层塔(蛇足石杉)华南马尾杉HUA NAN MA WEI SHANQIAN CENG TAFordi PhlegmariurusSerrate Clubmoss(-)-Huperzine B(1R,9R,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one(4aR,5R,10bR)-12-methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8-ol103548-82-91gpnCHEMBL245079DC3Z5425Y5Lycodin-1(18H)-one, 8,15-didehydro-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026656HBIN029632
Npass
NPC180118
Tcmid
78789686
Tcmsp
MOL004017
Sym Map
SMIT06004SMIT15406
Tcm Id
1308513086
Pub Chem
54624426916252
Tcmbank
TCMBANKIN032499TCMBANKIN033739TCMBANKIN059966
Etcm Ingredient
FordimineHuperzine B
Itcmdb Generated
ITX-INGREDIENT-74989CD6F12BITX-INGREDIENT-9B160CFC54F5ITX-INGREDIENT-C728ABE96DB0ITX-INGREDIENT-CAC22C93765A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93213
Jx
1.83861
Jy
1.87738
Bic
0.83654
Cic
0.31578
Phi
2.31023
Sic
0.92566
Log D
0.037
Sc 0
19
Sc 1
22
Sc 2
34
Alog P
1.259
Chi 0
13.0352
Chi 1
9.1883
Chi 2
8.91101
In Ch I
InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
Mol Wt
256.3489999999999
Pmi X
121.979
Energy
23.16
Sc 3 C
10
Sc 3 P
50
Smiles
C1([H])([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])=C(C([H])([H])[H])C2([H])[H])C([H])([H])C(N([H])C(=O)C([H])=C3[H])=C34)[C@]24N([H])C1([H])[H]CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4
Zagreb
112
Chi 3 C
1.67076
Chi 3 P
7.73704
Chi V 0
11.3305
Chi V 1
7.33953
Chi V 2
6.41943
Kappa 1
12.719
Kappa 2
4.5
Kappa 3
1.84319
Mol Log P
2.0921
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.138
Chi 3 Ch
0
Dipole X
3.42363
Dipole Y
0.07132
Dipole Z
-2.06905
Iac Mean
1.37672
In Ch Ikey
YYWGABLTRMRUIT-HWWQOWPSSA-N
Is Chiral
0
Ob Score
55.1137548355.11375555.114
Suppress
1
Tcm Name
千层塔(蛇足石杉)华南马尾杉
Admet Bbb
-0.444
Chi V 3 C
1.04222
Chi V 3 P
5.25946
Es Sum D O
11.591
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
1
Hbd Count
2
Iac Total
53.6921
Jurs Rasa
0.77656
Jurs Rncg
0.24405
Jurs Rncs
3.25615
Jurs Rpcg
0.7766
Jurs Rpcs
6.75253
Jurs Rpsa
0.22343
Jurs Sasa
404.323
Jurs Tasa
313.984
Jurs Tpsa
90.3392
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
55.968
Shadow Xz
48.9024
Shadow Yz
42.0299
Shadow Nu
1.53725
Tcm Name2
HUA NAN MA WEI SHANQIAN CENG TA
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/3113.mol2/TCM_database/2007_3d_all/09687.mol2
Reference
660, 152195
Chi V 3 Ch
0
Dipole Mag
4.00091
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4745
Kappa 2 Am
3.82539
Kappa 3 Am
1.50981
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.201
Es Sum Dss C
4.03
Es Sum S Ch3
2.247
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
6.883
Es Sum Sss N
0
Jurs Dpsa 1
-313.509
Jurs Dpsa 3
34.5735
Jurs Fnsa 1
0.88769
Jurs Fnsa 2
-1.11594
Jurs Fnsa 3
-0.08008
Jurs Fpsa 1
0.1123
Jurs Fpsa 2
0.03465
Jurs Fpsa 3
0.00543
Jurs Pnsa 1
358.916
Jurs Pnsa 2
-451.198
Jurs Pnsa 3
-32.376
Jurs Ppsa 1
45.4069
Jurs Ppsa 3
2.19744
Jurs Wnsa 1
145.118
Jurs Wnsa 2
-182.43
Jurs Wnsa 3
-13.0904
Jurs Wpsa 1
18.3591
Jurs Wpsa 3
0.88847
Num Pi Bonds
0
Tcm Name En
Fordi PhlegmariurusSerrate Clubmoss
Admet Psa 2 D
42.921
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.757
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.287
Es Sum Sss Nh
0
Es Sum Ssss C
0.082
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
1.259
Admet Ext Ppb
-3.82779
Drug Likeness
0.698
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
4
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
20
Organic Count
19
Rad Of Gyration
1.9861
Shadow Xyfrac
0.57085
Shadow Xzfrac
0.65978
Shadow Yzfrac
0.659
Strain Energy
10.01
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
256.158
Molecular Sasa
440.473
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6742
Shadow Ylength
9.18501
Shadow Zlength
6.94367
Admet Bbb Level
2
Isomeric Smiles
CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4
Molecular Savol
382.347
Molecule Weight
256.38
Num Atom Classes
19
Num Bridge Bonds
10
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.82744
Admet Solubility
-3.129
Canonical Smiles
CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4
Herb Alias Names
huperzine b103548-82-9Lycodin-1(18H)-one, 8,15-didehydro-1gpnCHEMBL245079(1R,9R,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-oneDC3Z5425Y5(-)-Huperzine B(4aR,5R,10bR)-12-methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8-ol
Minimized Energy
13.15
Molecular Weight
256.160
Molecular Volume
212.31
Molecular Weight
256.34 g/mol256.343
Molecule Formula
C16H20N2O
Num Macro Chains
0
Molecular Formula
C16H20N2O
Molecular Formula
C16H20N2O
Molecular Formula
C16H20N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6004.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
73.6652
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.918
Admet Ext Hepatotoxic
-3.71352
Admet Unknown Alog P98
0
Molecular Surface Area
248.44
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
3
Molecular Polar Surface Area
41.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.167
Admet Ext Ppb Applicability#Md
12.6576
Fda Maximum Daily Dose (Fdamdd)
0.9230.933
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3164
Admet Ext Ppb Applicability#Mdpvalue
0.016884
Molecular Fractional Polar Surface Area
0.165
Admet Ext Hepatotoxic Applicability#Md
10.5804
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000143
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.021576
Quantitative Estimate Of Drug Likeness（Qed）
0.698