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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19989
- Core Entity Id
- 25397
- Source Entity Count
- 1
- Preferred Name
- Heptanol
- Name En
- Pubchem Id
- 8129
- Smiles Canonical
- CCCCCCCO
- Molecular Formula
- C7H16O
- Molecular Weight
- 116.2040
- Inchikey
- BBMCTIGTTCKYKF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
- Isomeric Smiles
- CCCCCCCO
- Cas Id
- 111-70-6
- Ob Score
- 17.2175
- Mol Logp
- 1.9491
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5440
- Polar Surface Area
- 20.2300
- Molecular Volume
- 119.0200
- Alogp
- 2.3390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heptanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heptanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heptanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heptanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-HEPTANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
1-HEPTANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
111-70-6
Role
alias
Source
HERB_v2
Preferred
No
Name
111-70-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enanthic alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enanthic alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gentanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Heptanol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Heptyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-heptanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-HEPTANOL111-70-6Enanthic alcoholGentanolHeptan-1-olHeptyl alcoholn-Heptan-1-oln-Heptanoln-Heptyl alcohol花椒Zanthoxylum schinifoliumPricklyash peel17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
111-70-653535-33-4
Herb
HBIN002574HBIN029102
Npass
NPC279895
Tcmid
2385826828
Tcmsp
MOL003507
Sym Map
SMIT01918SMIT05566
Tcm Id
3780
Pub Chem
8129
Tcmbank
TCMBANKIN061192TCMBANKIN002398
Etcm Ingredient
1-heptanol
Itcmdb Generated
ITX-INGREDIENT-12D03C41125CITX-INGREDIENT-DCD559130A99
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.49563
Jy
2.54128
Bic
0.53431
Cic
1.5
Phi
6.92519
Sic
0.5
Log D
2.339
Sc 0
8
Sc 1
7
Sc 2
6
Alog P
2.339
Chi 0
6.24264
Chi 1
3.91421
Chi 2
2.41421
In Ch I
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
Mol Wt
116.204
Pmi X
3.06315
Cas Id
111-70-6
Energy
0.06
Sc 3 C
0
Sc 3 P
5
Smiles
CCCCCCCO
Zagreb
26
37 Flag
37
Chi 3 C
0
Chi 3 P
1.4571
Chi V 0
5.68985
Chi V 1
3.52333
Chi V 2
2.13782
C Count
7
Kappa 1
8
Kappa 2
7
Kappa 3
7.19999
Mol Log P
1.9491
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
35.937
Chi 3 Ch
0
Dipole X
0.56339
Dipole Y
-0.25108
Dipole Z
-0.00034
Iac Mean
1.09948
In Ch Ikey
BBMCTIGTTCKYKF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
17.21749637
Suppress
1
Tcm Name
花椒
Admet Bbb
0.24
Chi V 3 C
0
Chi V 3 P
1.26166
Es Sum D O
0
Es Sum T N
0
E Adj Equ
39.3515
E Adj Mag
43.0196
Hba Count
0
Hbd Count
1
Iac Total
26.3876
Jurs Rasa
0.8202
Jurs Rncg
0.56166
Jurs Rncs
30.3307
Jurs Rpcg
1
Jurs Rpcs
37.4366
Jurs Rpsa
0.17979
Jurs Sasa
300.358
Jurs Tasa
246.357
Jurs Tpsa
54.0017
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
39.6219
Shadow Xz
33.3439
Shadow Yz
11.4661
Shadow Nu
3.51571
Tcm Name2
Zanthoxylum schinifolium
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/1-heptanol.mol2
Chi V 3 Ch
0
Dipole Mag
0.6168
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
8.365
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.95999
Kappa 2 Am
6.96
Kappa 3 Am
7.16161
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
2.193
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-225.485
Jurs Dpsa 3
34.3589
Jurs Fnsa 1
0.87536
Jurs Fnsa 2
-0.61753
Jurs Fnsa 3
-0.10902
Jurs Fpsa 1
0.12463
Jurs Fpsa 2
0.00538
Jurs Fpsa 3
0.00538
Jurs Pnsa 1
262.922
Jurs Pnsa 2
-185.479
Jurs Pnsa 3
-32.7424
Jurs Ppsa 1
37.4366
Jurs Ppsa 3
1.61646
Jurs Wnsa 1
78.9708
Jurs Wnsa 2
-55.7101
Jurs Wnsa 3
-9.83446
Jurs Wpsa 1
11.2444
Jurs Wpsa 3
0.48551
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
20.815
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
6.441
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
2.339
Admet Ext Ppb
-0.975097
Drug Likeness
0.544
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
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
16
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
2.72339
Shadow Xyfrac
0.72173
Shadow Xzfrac
0.82037
Shadow Yzfrac
0.73429
Strain Energy
0.49
Es Count Ss Ch2
6
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
116.12
Molecular Sasa
326.843
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9539
Shadow Ylength
4.59246
Shadow Zlength
3.40013
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCO
Molecular Savol
278.337
Molecule Weight
116.202|116.23
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.28675
Admet Solubility
-1.403
Canonical Smiles
CCCCCCCO
Herb Alias Names
1-HEPTANOLHeptan-1-olHeptyl alcohol111-70-6n-Heptanoln-Heptyl alcoholEnanthic alcoholGentanoln-Heptan-1-ol
Minimized Energy
-0.43
Molecular Weight
116.120
Molecular Volume
119.02
Molecular Weight
116.2
Molecule Formula
C6H16O
Num Macro Chains
0
Molecular Formula
C7H16O
Molecular Formula
C7H16O
Molecular Formula
C7H16O
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1918.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.983
Admet Ext Hepatotoxic
-7.19669
Admet Unknown Alog P98
0
Molecular Surface Area
157.9
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
8.6288
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.86172
Admet Ext Ppb Applicability#Mdpvalue
0.999453
Molecular Fractional Polar Surface Area
0.128
Admet Ext Hepatotoxic Applicability#Md
5.3552
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.142315
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.544