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: 8Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34986
- Core Entity Id
- 42074
- Source Entity Count
- 1
- Preferred Name
- Tetrahydropiperic acid
- Name En
- Pubchem Id
- 5321853
- Smiles Canonical
- O=C(O)CCCCc1ccc2c(c1)OCO2
- Molecular Formula
- C12H14O4
- Molecular Weight
- 222.2400
- Inchikey
- VSLFLWQBWGEPBW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14)
- Isomeric Smiles
- C1OC2=C(O1)C=C(C=C2)CCCCC(=O)O
- Cas Id
- 41917-45-7
- Ob Score
- 34.5955
- Mol Logp
- 2.2127
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7760
- Polar Surface Area
- 55.7600
- Molecular Volume
- 171.8400
- Alogp
- 2.6310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tetrahydropiperic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetrahydropiperic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetrahydropiperic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tetrahydropiperic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrahydropiperic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
荜茇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI BA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Long Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-Benzodioxole-5-pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole-5-pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
41917-45-7
Role
alias
Source
HERB_v2
Preferred
No
Name
41917-45-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(1,3-benzodioxol-5-yl)pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(1,3-benzodioxol-5-yl)pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(1,3-dioxaindan-5-yl)pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(1,3-dioxaindan-5-yl)pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3,4-Methylenedioxyphenyl)pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3,4-Methylenedioxyphenyl)pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174137
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174137
Role
alias
Source
HERB_v2
Preferred
No
Name
CQ6GR7TE6Z
Role
alias
Source
HERB_v2
Preferred
No
Name
CQ6GR7TE6Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90415785
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90415785
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperhydronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperhydronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydropiperinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydropiperinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole-5-pentanoic acid, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
5-(1,3-benzodioxol-5-yl)valeric acid
Role
alias
Source
TCMBank
Preferred
No
Name
5-(2H-1,3-BENZODIOXOL-5-YL)PENTANOIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0WD
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022272666
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1C8738
Role
alias
Source
TCMBank
Preferred
No
Name
tetrahydropiperic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
荜茇BI BALong Pepper1,3-Benzodioxole-5-pentanoic acid41917-45-75-(1,3-benzodioxol-5-yl)pentanoic acid5-(1,3-dioxaindan-5-yl)pentanoic acid5-(3,4-Methylenedioxyphenyl)pentanoic acidCHEBI:174137CQ6GR7TE6ZDTXSID90415785Piperhydronic acidTetrahydropiperinic acid1,3-Benzodioxole-5-pentanoic acid, 9CI5-(1,3-benzodioxol-5-yl)valeric acid5-(2H-1,3-BENZODIOXOL-5-YL)PENTANOIC ACIDAC1NT0WDAKOS022272666CTK1C8738
Cross References
Trusted external identifiers retained for this final record.
Cas
41917-45-7
Herb
HBIN046087HBIN010996
Npass
NPC55348
Tcmid
2106232026
Tcmsp
MOL000784
Sym Map
SMIT01159
Tcm Id
193517736
Pub Chem
5321853
Tcmbank
TCMBANKIN054048TCMBANKIN058655
Etcm Ingredient
Tetrahydropiperic acid
Itcmdb Generated
ITX-INGREDIENT-27129BEA6132ITX-INGREDIENT-9340E0D78082
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.95281
Jx
1.76826
Jy
1.85498
Bic
0.67226
Cic
1.04718
Phi
3.66359
Sic
0.7382
Log D
1.176
Sc 0
16
Sc 1
17
Sc 2
22
Type
Other ingredients
Alog P
2.631
Chi 0
11.3805
Chi 1
7.75402
Chi 2
6.80844
In Ch I
InChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14)
Mol Wt
222.2399999999999
Pmi X
44.0651
Cas Id
41917-45-7
Energy
32.17
Sc 3 C
4
Sc 3 P
26
Smiles
c1(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H])c([H])c(OC([H])([H])O2)c2c([H])c1[H]
Zagreb
78
Chi 3 C
0.9457
Chi 3 P
5.04213
Chi V 0
8.93954
Chi V 1
5.35847
Chi V 2
3.78845
Kappa 1
12.4567
Kappa 2
6.07438
Kappa 3
3.76923
Mol Log P
2.2127
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
56.935
Chi 3 Ch
0
Dipole X
-0.04351
Dipole Y
-2.59185
Dipole Z
0.00036
Iac Mean
1.42947
In Ch Ikey
VSLFLWQBWGEPBW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.5955309334.596
Suppress
0
Tcm Name
荜茇
Admet Bbb
-0.227
Chi V 3 C
0.30025
Chi V 3 P
2.54307
Es Sum D O
10.327
Es Sum T N
0
E Adj Equ
177.862
E Adj Mag
240.215
Hba Count
3
Hbd Count
0
Iac Total
42.8842
Jurs Rasa
0.61661
Jurs Rncg
0.22021
Jurs Rncs
11.8921
Jurs Rpcg
0.38693
Jurs Rpcs
3.83161
Jurs Rpsa
0.38338
Jurs Sasa
412.064
Jurs Tasa
254.086
Jurs Tpsa
157.979
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.7715
Shadow Xz
40.2644
Shadow Yz
18.5981
Shadow Nu
4.19421
Tcm Name2
BI BA
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/8299.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.59221
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
8.5
Es Sum Ss O
10.477
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2612
Kappa 2 Am
5.20526
Kappa 3 Am
3.12828
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.853
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.736
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.731
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-203.869
Jurs Dpsa 3
64.6314
Jurs Fnsa 1
0.74737
Jurs Fnsa 2
-1.12593
Jurs Fnsa 3
-0.12542
Jurs Fpsa 1
0.25262
Jurs Fpsa 2
0.16855
Jurs Fpsa 3
0.03143
Jurs Pnsa 1
307.966
Jurs Pnsa 2
-463.953
Jurs Pnsa 3
-51.6773
Jurs Ppsa 1
104.098
Jurs Ppsa 3
12.9541
Jurs Wnsa 1
126.902
Jurs Wnsa 2
-191.179
Jurs Wnsa 3
-21.2944
Jurs Wpsa 1
42.895
Jurs Wpsa 3
5.33793
Num Pi Bonds
0
Tcm Name En
Long Pepper
Admet Psa 2 D
55.976
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
3.001
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
4
Num H Donors
1
Admet Alog P98
2.631
Admet Ext Ppb
4.49489
Drug Likeness
0.776
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
3.49239
Shadow Xyfrac
0.64583
Shadow Xzfrac
0.83024
Shadow Yzfrac
0.77777
Strain Energy
22.92
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
222.089
Molecular Sasa
415.264
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2621
Shadow Ylength
7.03203
Shadow Zlength
3.40041
Admet Bbb Level
2
Isomeric Smiles
C1OC2=C(O1)C=C(C=C2)CCCCC(=O)O
Molecular Savol
363.936
Molecule Weight
222.26
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.27792
Admet Solubility
-2.861
Canonical Smiles
C1OC2=C(O1)C=C(C=C2)CCCCC(=O)O
Herb Alias Names
5-(1,3-benzodioxol-5-yl)pentanoic acid41917-45-75-(3,4-Methylenedioxyphenyl)pentanoic acid1,3-Benzodioxole-5-pentanoic acidPiperhydronic acidTetrahydropiperinic acidCQ6GR7TE6ZDTXSID90415785CHEBI:1741375-(1,3-dioxaindan-5-yl)pentanoic acid
Minimized Energy
9.25
Molecular Weight
222.090
Molecular Volume
171.84
Molecular Weight
222.237
Molecule Formula
C12H14O4
Num Macro Chains
0
Molecular Formula
C12H14O4
Molecular Formula
C12H14O4
Molecular Formula
C12H14O4
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.521
Admet Ext Hepatotoxic
-4.48312
Admet Unknown Alog P98
0
Molecular Surface Area
223.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.219
Admet Ext Ppb Applicability#Md
8.50997
Fda Maximum Daily Dose (Fdamdd)
0.048
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9862
Admet Ext Ppb Applicability#Mdpvalue
0.999711
Molecular Fractional Polar Surface Area
0.249
Admet Ext Hepatotoxic Applicability#Md
10.2841
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000027
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.046754
Quantitative Estimate Of Drug Likeness（Qed）
0.776