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
- 30069
- Core Entity Id
- 36607
- Source Entity Count
- 1
- Preferred Name
- Pip
- Name En
- Pubchem Id
- 8082
- Smiles Canonical
- C1CCNCC1
- Molecular Formula
- C5H11N
- Molecular Weight
- 85.1500
- Inchikey
- NQRYJNQNLNOLGT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
- Isomeric Smiles
- C1CCNCC1
- Cas Id
- 110-89-4
- Ob Score
- 57.6846
- Mol Logp
- 0.7599
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4580
- Polar Surface Area
- 12.0300
- Molecular Volume
- 82.6600
- Alogp
- 0.7010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pip
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
PIP
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pip
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pip
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pip
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piperidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piperidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Piperidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piperidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
荜苃;麻花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI BA;MA HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Long Pepper;Hemp Fimble Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(11R,15R)-7,10-DIAZATETRACYCLO[8.5.1.0?,(1)?.0(1)(1),(1)?]HEXADECA-1(16),2,4-TRIENE HYDROCHLORIDE
Role
alias
Source
TCMBank
Preferred
No
Name
(11R,15R)-7,10-DIAZATETRACYCLO[8.5.1.0?,(1)?.0(1)(1),(1)?]HEXADECA-1,3,5(16)-TRIENE HYDROCHLORIDE
Role
alias
Source
TCMBank
Preferred
No
Name
(7bR,10aR)-1,2,3,4,8,9,10,10a-Octahydro-7bH-cyclopenta[b][1,4]diazepino[6,7,1-hi]indole hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
(7bR,10aR)-1,2,3,4,8,9,10,10a-Octahydro-7bH-cyclopenta[b][1,4]diazepino[6,7,1-hi]indole--hydrogen chloride (1/1)
Role
alias
Source
TCMBank
Preferred
No
Name
(7bR,10aR)-2,3,4,7B,8,9,10,10a-Octahydro-1H-cyclopenta[b][1,4]diazepino[6,7,1-hi]indolehydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
104094_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
110-89-4
Role
alias
Source
HERB_v2
Preferred
No
Name
110-89-4
Role
alias
Source
TCMBank
Preferred
No
Name
110-89-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
33537_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
411027_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
428868-35-3
Role
alias
Source
TCMBank
Preferred
No
Name
571261_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
643602_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
80640_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
80645_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24114
Role
alias
Source
TCMBank
Preferred
No
Name
AK-38565
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016002206
Role
alias
Source
TCMBank
Preferred
No
Name
AN-3762
Role
alias
Source
TCMBank
Preferred
No
Name
AX8163273
Role
alias
Source
TCMBank
Preferred
No
Name
Azacyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
Azacyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
Azacyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
BCP0726000204
Role
alias
Source
TCMBank
Preferred
No
Name
BG00956967
Role
alias
Source
TCMBank
Preferred
No
Name
C01746
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 967
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18049
Role
alias
Source
TCMBank
Preferred
No
Name
CO-124
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopentimine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopentimine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentimine
Role
alias
Source
TCMBank
Preferred
No
Name
Cypentil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cypentil
Role
alias
Source
TCMBank
Preferred
No
Name
Cypentil
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30705359
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-813-0
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2908
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 114
Role
alias
Source
TCMBank
Preferred
No
Name
Hexahydropyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexahydropyridine
Role
alias
Source
TCMBank
Preferred
No
Name
Hexahydropyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexazane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexazane
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexazane
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-277464
Role
alias
Source
TCMBank
Preferred
No
Name
LS-3053
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000312
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_007828
Role
alias
Source
TCMBank
Preferred
No
Name
PIPERIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
PIPERIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
PS-J-141
Role
alias
Source
TCMBank
Preferred
No
Name
Pentamethyleneimine
Role
alias
Source
TCMBank
Preferred
No
Name
Pentamethyleneimine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentamethyleneimine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentamethylenimine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentamethylenimine
Role
alias
Source
TCMBank
Preferred
No
Name
Pentamethylenimine
Role
alias
Source
HERB_v2
Preferred
No
Name
Perhydropyridine
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperidin [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidine
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidine [UN2401] [Corrosive]
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidine on Rasta Resin
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidine solution
Role
alias
Source
TCMBank
Preferred
No
Name
Pyridine, hexahydro-
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213814
Role
alias
Source
TCMBank
Preferred
No
Name
UN2401
Role
alias
Source
TCMBank
Preferred
No
Name
W290807_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WAY163909-HCl
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Piperidine荜苃;麻花BI BA;MA HUALong Pepper;Hemp Fimble Flower(11R,15R)-7,10-DIAZATETRACYCLO[8.5.1.0?,(1)?.0(1)(1),(1)?]HEXADECA-1(16),2,4-TRIENE HYDROCHLORIDE(11R,15R)-7,10-DIAZATETRACYCLO[8.5.1.0?,(1)?.0(1)(1),(1)?]HEXADECA-1,3,5(16)-TRIENE HYDROCHLORIDE(7bR,10aR)-1,2,3,4,8,9,10,10a-Octahydro-7bH-cyclopenta[b][1,4]diazepino[6,7,1-hi]indole hydrochloride(7bR,10aR)-1,2,3,4,8,9,10,10a-Octahydro-7bH-cyclopenta[b][1,4]diazepino[6,7,1-hi]indole--hydrogen chloride (1/1)(7bR,10aR)-2,3,4,7B,8,9,10,10a-Octahydro-1H-cyclopenta[b][1,4]diazepino[6,7,1-hi]indolehydrochloride104094_SIAL110-89-433537_RIEDEL411027_ALDRICH428868-35-3571261_SIAL643602_ALDRICH80640_FLUKA80645_FLUKAAI3-24114AK-38565AKOS016002206AN-3762AX8163273AzacyclohexaneBCP0726000204BG00956967C01746CCRIS 967CHEBI:18049CO-124CyclopentimineCypentilDTXSID30705359EINECS 203-813-0FEMA No. 2908HSDB 114HexahydropyridineHexazaneInChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5HKB-277464LS-3053NCIMech_000312NCIOpen2_007828PS-J-141PentamethyleneiminePentamethyleniminePerhydropyridinePiperidinPiperidin [German]Piperidine [UN2401] [Corrosive]Piperidine on Rasta ResinPiperidine solutionPyridine, hexahydro-ST5213814UN2401W290807_ALDRICHWAY163909-HCl
Cross References
Trusted external identifiers retained for this final record.
Cas
110-89-4
Hit
C0581
Herb
HBIN040039HBIN040061HBIN040068
Npass
NPC21157NPC46300
Tcmid
17436
Tcmsp
MOL001564
Sym Map
SMIT03958SMIT17246
Tcm Id
162319348
Pub Chem
8082
Tcmbank
TCMBANKIN056974TCMBANKIN058628
Itcmdb Generated
ITX-INGREDIENT-DB738A7CAB2C
Attributes
Merged source attributes and domain-specific metadata.
Ic
0
Jx
1.9554
Jy
2.01282
Bic
0
Cic
2.58496
Phi
1.50641
Sic
0
Log D
-0.237
Sc 0
6
Sc 1
6
Sc 2
6
Type
Other ingredients
Alog P
0.701
Chi 0
4.24264
Chi 1
3
Chi 2
2.12132
In Ch I
InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
Mol Wt
85.15
Pmi X
12.9359
Cas Id
110-89-4
Energy
0.13
Sc 3 C
0
Sc 3 P
6
Smiles
C1([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C1([H])[H]C1CCNCC1
Zagreb
24
Chi 3 C
0
Chi 3 P
1.5
Chi V 0
4.03553
Chi V 1
2.7071
Chi V 2
1.81066
Kappa 1
4.16666
Kappa 2
2.22222
Kappa 3
1.33333
Mol Log P
0.7599
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
26.834
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
1.16608
In Ch Ikey
NQRYJNQNLNOLGT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
57.68461557.6846152157.685
Suppress
0
Tcm Name
荜苃;麻花
Admet Bbb
-0.14
Chi V 3 C
0
Chi V 3 P
1.2071
Es Sum D O
0
Es Sum T N
0
E Adj Equ
33.0587
E Adj Mag
43.0196
Hba Count
0
Hbd Count
1
Iac Total
19.8235
Jurs Rasa
0.86959
Jurs Rncg
0.69121
Jurs Rncs
19.6537
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.1304
Jurs Sasa
218.031
Jurs Tasa
189.598
Jurs Tpsa
28.4334
Num Atoms
6
Num Bonds
6
Num Rings
1
Shadow Xy
26.1874
Shadow Xz
17.3657
Shadow Yz
18.0306
Shadow Nu
1.56314
Tcm Name2
BI BA;MA HUA
V Adj Equ
33.0587
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/6916.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0
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
4.12778
Kappa 2 Am
2.18967
Kappa 3 Am
1.30674
Num Hdonors
1
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.284
Es Sum Sss N
0
Jurs Dpsa 1
-218.031
Jurs Dpsa 3
14.2675
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.45797
Jurs Fnsa 3
-0.06544
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
218.031
Jurs Pnsa 2
-99.8501
Jurs Pnsa 3
-14.2675
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
47.5377
Jurs Wnsa 2
-21.7705
Jurs Wnsa 3
-3.11077
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Long Pepper;Hemp Fimble Flower
Admet Psa 2 D
12.81
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
6.715
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
1
Num H Donors
1
Admet Alog P98
0.701
Admet Ext Ppb
-3.07324
Drug Likeness
0.458
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
0
Es Count Dss C
0
Es Count S Ch3
0
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
1
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
6
Organic Count
6
Rad Of Gyration
0.86489
Shadow Xyfrac
0.72473
Shadow Xzfrac
0.72419
Shadow Yzfrac
0.78
Strain Energy
0.39
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
85.0891
Molecular Sasa
270.442
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.12236
Shadow Ylength
5.90195
Shadow Zlength
3.91668
Admet Bbb Level
2
Isomeric Smiles
C1CCNCC1
Molecular Savol
231.782
Molecule Weight
85.17
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.664317
Admet Solubility
-0.908
Canonical Smiles
C1CCNCC1
Herb Alias Names
PIPERIDINE110-89-4HexahydropyridineCyclopentimineAzacyclohexanePiperidinCypentilHexazanePentamethyleneiminePentamethylenimine
Minimized Energy
-0.26
Molecular Volume
82.66
Molecular Weight
85.147585.15 g/mol
Num Macro Chains
0
Molecular Formula
C5H11N
Molecular Formula
C5H11N
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
31.7386
Num Bridge Head Atoms
0
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-1.013
Admet Ext Hepatotoxic
-3.45024
Admet Unknown Alog P98
0
Molecular Surface Area
103.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
12.03
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.117
Admet Ext Ppb Applicability#Md
8.81563
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5666
Admet Ext Ppb Applicability#Mdpvalue
0.998603
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
6.60701
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.047848
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999314