Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21272
- Core Entity Id
- 26831
- Source Entity Count
- 1
- Preferred Name
- Heptenoic acid
- Name En
- Pubchem Id
- 29373
- Smiles Canonical
- CCCC/C=C/C(=O)O
- Molecular Formula
- C7H12O2
- Molecular Weight
- 128.1710
- Inchikey
- YURNCBVQZBJDAJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
- Isomeric Smiles
- CCCCC=CC(=O)O
- Cas Id
- 25377-46-2
- Ob Score
- 36.0977
- Mol Logp
- 1.8174
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4630
- Polar Surface Area
- 37.2900
- Molecular Volume
- 116.9600
- Alogp
- 2.2640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heptenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heptenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heptenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heptenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
heptenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沙菀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHA WAN ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
25377-46-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
25377-46-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:36151
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:36151
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID5037288
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID5037288
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID6067090
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID6067090
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 246-912-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 246-912-4
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00014019
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00014019
Role
alias
Source
itcmdb_public
Preferred
No
Name
SY050352
Role
alias
Source
itcmdb_public
Preferred
No
Name
SY050352
Role
alias
Source
HERB_v2
Preferred
No
Name
XH1514
Role
alias
Source
HERB_v2
Preferred
No
Name
XH1514
Role
alias
Source
itcmdb_public
Preferred
No
Name
heptaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
heptaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2-Heptenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Heptenicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-heptenicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
柴胡(北柴胡)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-2-heptenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Hept-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
10352-88-2
Role
alias
Source
HERB_v2
Preferred
No
Name
18999-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-HEPTENOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Heptenoic acid, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptenoic acid, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hept-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-heptenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Heptenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沙菀子SHA WAN ZI25377-46-2CHEBI:36151DTXCID5037288DTXSID6067090EINECS 246-912-4MFCD00014019SY050352XH1514heptaenoic acid13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal2-Heptenic acid2-Heptenicacid柴胡(北柴胡)CHAI HUChinese Thorowax(E)-2-heptenoic acid(E)-Hept-2-enoic acid10352-88-218999-28-52-HEPTENOIC ACID2-Heptenoic acid, (2E)-2-Heptenoic acid, (E)-Hept-2-enoic acidalpha-heptenoic acidtrans-2-Heptenoic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
25377-46-2
Herb
HBIN029110HBIN005667
Npass
NPC223817NPC202716
Tcmid
27467310849414
Tcmsp
MOL004587
Sym Map
SMIT06477SMIT15730
Pub Chem
293735282709
Tcmbank
TCMBANKIN031267TCMBANKIN060815TCMBANKIN052186
Etcm Ingredient
heptenoic acid2-Heptenic acid
Itcmdb Generated
ITX-INGREDIENT-4EAF3C6B2DBFITX-INGREDIENT-D65935AC4E19ITX-INGREDIENT-5358F56589CEITX-INGREDIENT-98CC99F7628A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.16992
Jx
3.05869
Jy
3.17415
Bic
0.95424
Cic
0
Phi
5.12028
Sic
1
Log D
0.815
Sc 0
9
Sc 1
8
Sc 2
8
Type
Other ingredients
Alog P
2.264
Chi 0
7.11288
Chi 1
4.27005
Chi 2
3.24318
In Ch I
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
Mol Wt
128.171
Pmi X
9.50967
Cas Id
25377-46-2
Energy
1.06
Sc 3 C
1
Sc 3 P
6
Smiles
C(O[H])(=O)\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]CCCCC=CC(=O)O
Zagreb
32
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
1.63502
Chi V 0
5.63148
Chi V 1
3.16509
Chi V 2
1.88283
C Count
7
Kappa 1
9
Kappa 2
6.125
Kappa 3
8
Mol Log P
1.8174
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
36.843
Chi 3 Ch
0
Dipole X
-2.05952
Dipole Y
-1.08531
Dipole Z
-0.00031
Iac Mean
1.31274
In Ch Ikey
YURNCBVQZBJDAJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.0977389636.09773936.098
Suppress
0
Tcm Name
沙菀子
Admet Bbb
-0.058
Chi V 3 C
0.0527
Chi V 3 P
0.98477
Es Sum D O
9.875
Es Sum T N
0
E Adj Equ
51.9218
E Adj Mag
64
Hba Count
1
Hbd Count
0
Iac Total
27.5676
Jurs Rasa
0.64761
Jurs Rncg
0.37555
Jurs Rncs
20.1195
Jurs Rpcg
0.97795
Jurs Rpcs
9.92051
Jurs Rpsa
0.35238
Jurs Sasa
307.308
Jurs Tasa
199.018
Jurs Tpsa
108.29
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
41.8595
Shadow Xz
32.815
Shadow Yz
13.3215
Shadow Nu
3.47529
Tcm Name2
CHAI HU
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/heptenoic acid.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.32798
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
8.125
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.36999
Kappa 2 Am
5.50568
Kappa 3 Am
7.36999
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
2.876
Es Sum Dss C
-0.856
Es Sum S Ch3
2.077
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-233.401
Jurs Dpsa 3
42.1961
Jurs Fnsa 1
0.87975
Jurs Fnsa 2
-0.76917
Jurs Fnsa 3
-0.12744
Jurs Fpsa 1
0.12024
Jurs Fpsa 2
0.03471
Jurs Fpsa 3
0.00987
Jurs Pnsa 1
270.354
Jurs Pnsa 2
-236.372
Jurs Pnsa 3
-39.1612
Jurs Ppsa 1
36.9535
Jurs Ppsa 3
3.03483
Jurs Wnsa 1
83.0819
Jurs Wnsa 2
-72.6388
Jurs Wnsa 3
-12.0345
Jurs Wpsa 1
11.3561
Jurs Wpsa 3
0.93262
Num Pi Bonds
0
Tcm Name En
SHA WAN ZI
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.066
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
2
Num H Donors
1
Admet Alog P98
2.263
Admet Ext Ppb
-1.19133
Drug Likeness
0.463
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
2
Es Count Dss C
1
Es Count S Ch3
1
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
1
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.075
Shadow Xyfrac
0.66975
Shadow Xzfrac
0.81666
Shadow Yzfrac
0.74074
Strain Energy
1.59
Es Count Ss Ch2
3
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
128.084
Molecular Sasa
320.976
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8171
Shadow Ylength
5.28895
Shadow Zlength
3.4003
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
CCCCC=CC(=O)O
Molecular Savol
279.538
Molecule Weight
128.19
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.69066
Admet Solubility
-1.648
Canonical Smiles
CCCCC=CC(=O)O
Herb Alias Names
DTXSID606709025377-46-2heptaenoic acidMFCD00014019EINECS 246-912-4DTXCID5037288CHEBI:36151XH1514SY050352
Minimized Energy
-0.53
Molecular Weight
128.080
Molecular Volume
116.96
Molecular Weight
128.169128.17 g/mol
Molecule Formula
C7H12O2
Num Macro Chains
0
Molecular Formula
C7H12O2
Molecular Formula
C7H12O2
Molecular Formula
C7H12O2
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.016
Admet Ext Hepatotoxic
-6.4355
Admet Unknown Alog P98
0
Molecular Surface Area
158.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.246
Admet Ext Ppb Applicability#Md
10.0949
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.428
Admet Ext Ppb Applicability#Mdpvalue
0.880643
Molecular Fractional Polar Surface Area
0.234
Admet Ext Hepatotoxic Applicability#Md
10.3164
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.060293
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.043169
Quantitative Estimate Of Drug Likeness（Qed）
0.586