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: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1911
- Core Entity Id
- 5311
- Source Entity Count
- 1
- Preferred Name
- 2-hexenol
- Name En
- Pubchem Id
- 5318042
- Smiles Canonical
- CCCC=CCO
- Molecular Formula
- C6H12O
- Molecular Weight
- 100.1610
- Inchikey
- ZCHHRLHTBGRGOT-SNAWJCMRSA-N
- Inchi
- InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
- Isomeric Smiles
- CCC/C=C/CO
- Cas Id
- 114411-82-4
- Ob Score
- 64.5357
- Mol Logp
- 1.3350
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5300
- Polar Surface Area
- 20.2300
- Molecular Volume
- 97.0600
- Alogp
- 1.5730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hexenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Hexenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hexenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hexenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-2-hexene-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-2-hexene-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trans-2-hexene-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-2-Hexen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-Hexen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Hex-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Hex-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-HEXEN-1-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-HEXEN-1-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexen-1-ol, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hexen-1-ol, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2305-21-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2305-21-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
928-95-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
928-95-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Hex-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hex-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Hexen-1-Ol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Hexen-1-Ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Hexenol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Hexenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-2-Hexen-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trans-2-hexen-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trans-2-Hexenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
杏子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Apricot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trans-2-hexene-1-ol(E)-2-Hexen-1-ol(E)-Hex-2-en-1-ol2-HEXEN-1-OL2-Hexen-1-ol, (2E)-2305-21-7928-95-0Hex-2-en-1-oltrans-2-Hexen-1-Oltrans-2-Hexenol杏子XING ZIApricot
Cross References
Trusted external identifiers retained for this final record.
Cas
114411-82-4
Herb
HBIN005684HBIN046650HBIN046648HBIN046652
Npass
NPC58957
Tcmid
3653237208379709522
Tcmsp
MOL010610
Sym Map
SMIT11631SMIT15756SMIT27237
Tcm Id
4409793
Pub Chem
5318042
Tcmbank
TCMBANKIN021897TCMBANKIN060794TCMBANKIN056078
Etcm Ingredient
2-Hexenol
Itcmdb Generated
ITX-INGREDIENT-A6D53AB8E879ITX-INGREDIENT-1E1CE95F8F5CITX-INGREDIENT-091093BED8F3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.23592
Jx
2.73224
Jy
2.79179
Bic
0.79645
Cic
0.57142
Phi
5.45571
Sic
0.79645
Log D
1.573
Sc 0
7
Sc 1
6
Sc 2
5
Type
Other ingredients
Alog P
1.573
Chi 0
5.53553
Chi 1
3.41421
Chi 2
2.06066
In Ch I
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
Mol Wt
100.161
Pmi X
2.73995
Cas Id
114411-82-4
Energy
0.18
Sc 3 C
0
Sc 3 P
4
Smiles
CCCC=CCO
Zagreb
22
Chi 3 C
0
Chi 3 P
1.2071
Chi V 0
4.72323
Chi V 1
2.67316
Chi V 2
1.44265
Kappa 1
7
Kappa 2
6
Kappa 3
6
Mol Log P
1.335
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
32.299
Chi 3 Ch
0
Dipole X
0.24034
Dipole Y
0.59198
Dipole Z
0.00003
Iac Mean
1.16743
In Ch Ikey
ZCHHRLHTBGRGOT-SNAWJCMRSA-N
Is Chiral
0
Ob Score
64.5356962764.536
Suppress
0
Tcm Name
杏子
Admet Bbb
0.003
Chi V 3 C
0
Chi V 3 P
0.72741
Es Sum D O
0
Es Sum T N
0
E Adj Equ
30.6866
E Adj Mag
33.2193
Hba Count
0
Hbd Count
1
Iac Total
22.1813
Jurs Rasa
0.80262
Jurs Rncg
0.5646
Jurs Rncs
30.2474
Jurs Rpcg
1
Jurs Rpcs
39.6103
Jurs Rpsa
0.19737
Jurs Sasa
271.43
Jurs Tasa
217.857
Jurs Tpsa
53.5731
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
34.2533
Shadow Xz
29.1497
Shadow Yz
10.6973
Shadow Nu
3.10776
Tcm Name2
XING ZI
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/3837.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.63891
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
8.206
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.69999
Kappa 2 Am
5.69999
Kappa 3 Am
5.69999
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
3.753
Es Sum Dss C
0
Es Sum S Ch3
2.112
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-192.209
Jurs Dpsa 3
34.2252
Jurs Fnsa 1
0.85406
Jurs Fnsa 2
-0.59323
Jurs Fnsa 3
-0.11715
Jurs Fpsa 1
0.14593
Jurs Fpsa 2
0.00894
Jurs Fpsa 3
0.00894
Jurs Pnsa 1
231.819
Jurs Pnsa 2
-161.019
Jurs Pnsa 3
-31.7961
Jurs Ppsa 1
39.6103
Jurs Ppsa 3
2.42903
Jurs Wnsa 1
62.9227
Jurs Wnsa 2
-43.7052
Jurs Wnsa 3
-8.63042
Jurs Wpsa 1
10.7514
Jurs Wpsa 3
0.65931
Num Pi Bonds
0
Tcm Name En
Apricot
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
2.427
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
1.573
Admet Ext Ppb
-4.96073
Drug Likeness
0.53
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
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
12
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.52307
Shadow Xyfrac
0.73666
Shadow Xzfrac
0.81132
Shadow Yzfrac
0.71497
Strain Energy
0.49
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
100.089
Molecular Sasa
295.602
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5668
Shadow Ylength
4.40034
Shadow Zlength
3.40013
Admet Bbb Level
1
Isomeric Smiles
CCC/C=C/CO
Molecular Savol
255.539
Molecule Weight
100.18
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.965199
Admet Solubility
-0.856
Canonical Smiles
CCCC=CCO
Herb Alias Names
trans-2-Hexen-1-Ol928-95-0(E)-Hex-2-en-1-ol2-HEXEN-1-OL(E)-2-Hexen-1-oltrans-2-Hexenol2-Hexen-1-ol, (2E)-Hex-2-en-1-ol2305-21-7
Minimized Energy
-0.31
Molecular Weight
100.090
Molecular Volume
97.06
Molecular Weight
0
Molecule Formula
C6H12O
Num Macro Chains
0
Molecular Formula
C6H12O
Molecular Formula
C6H12O
Molecular Formula
C6H12O
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.367
Admet Ext Hepatotoxic
-5.33831
Admet Unknown Alog P98
0
Molecular Surface Area
136.49
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.176
Admet Ext Ppb Applicability#Md
9.53285
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.52519
Admet Ext Ppb Applicability#Mdpvalue
0.974927
Molecular Fractional Polar Surface Area
0.148
Admet Ext Hepatotoxic Applicability#Md
9.77972
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.220909
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.14106
Quantitative Estimate Of Drug Likeness（Qed）
0.530