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Herb: 10Ingredient: 1Target: 6Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21382
- Core Entity Id
- 26954
- Source Entity Count
- 1
- Preferred Name
- Hex-3-enyl acetate
- Name En
- Pubchem Id
- 15574
- Smiles Canonical
- CCC=CCCOC(=O)C
- Molecular Formula
- C8H14O2
- Molecular Weight
- 142.1980
- Inchikey
- NPFVOOAXDOBMCE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3
- Isomeric Smiles
- CCC=CCCOC(=O)C
- Cas Id
- 3681-82-1
- Ob Score
- 20.2759
- Mol Logp
- 1.9058
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3400
- Polar Surface Area
- 26.3000
- Molecular Volume
- 126.9000
- Alogp
- 1.8170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hex-3-Enyl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hex-3-Enyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hex-3-enyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hex-3-enyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hex-3-enyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3E)-3-Hexenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
1708-82-3
Role
alias
Source
TCMBank
Preferred
No
Name
1708-82-3
Role
alias
Source
HERB_v2
Preferred
No
Name
1708-82-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-HEXENE-1-OL ACETATE
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hexen-1-ol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexen-1-ol, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hexen-1-ol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexen-1-ol, acetate, (3E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexen-1-ol, acetate, (3E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexen-1-ol, acetate, (3E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hexen-1-ol, acetate, (3Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexen-1-ol, acetate, (3Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexen-1-ol, acetate, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-hexen-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hexen-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3681-82-1
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-33358
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID4027234
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID4027234
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID6047234
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID6047234
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 216-965-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 222-962-2
Role
alias
Source
TCMBank
Preferred
No
Name
NPFVOOAXDOBMCE-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NPFVOOAXDOBMCE-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(E)-hex-3-enyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(E)-hex-3-enyl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(E)-hex-3-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid hex-3-enyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
hex-3-enyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3-Hexenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Leaf Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leaf acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3Z)-3-Hexenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3Z)-hex-3-en-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-HEXENYL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexen-1-ol, acetate, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3681-71-8
Role
alias
Source
HERB_v2
Preferred
No
Name
[(Z)-hex-3-enyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-3-Hexen-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-3-Hexenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-3-Hexenyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-hexenyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3E)-3-Hexenyl acetate1708-82-33-HEXENE-1-OL ACETATE3-Hexen-1-ol, acetate3-Hexen-1-ol, acetate, (3E)-3-Hexen-1-ol, acetate, (3Z)-3-Hexen-1-ol, acetate, (E)-3-hexen-1-yl acetate3681-82-1AI3-33358DTXCID4027234DTXSID6047234EINECS 216-965-8EINECS 222-962-2NPFVOOAXDOBMCE-UHFFFAOYSA-N[(E)-hex-3-enyl] acetate[(E)-hex-3-enyl] ethanoateacetic acid [(E)-hex-3-enyl] esteracetic acid hex-3-enyl esterhex-3-enyl ethanoatetrans-3-Hexenyl acetateLeaf Acetate(3Z)-3-Hexenyl acetate(3Z)-hex-3-en-1-yl acetate(Z)-3-HEXENYL ACETATE3-Hexen-1-ol, acetate, (Z)-3681-71-8[(Z)-hex-3-enyl] acetatecis-3-Hexen-1-yl acetatecis-3-Hexenyl acetatecis-3-Hexenyl ethanoate茵陈Artemisia scopariaVirgate wormwood herb4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
3681-82-125152-87-8
Herb
HBIN029236HBIN032826
Npass
NPC115632NPC226511
Tcmid
2363032309
Tcmsp
MOL009490MOL010720
Sym Map
SMIT10614SMIT11722SMIT18402
Tcm Id
8122
Pub Chem
1557453525575363388
Tcmbank
TCMBANKIN004479TCMBANKIN060717TCMBANKIN057556
Etcm Ingredient
(Z)-3-hexenyl acetate
Itcmdb Generated
ITX-INGREDIENT-2998F9A3EA54ITX-INGREDIENT-5A6DDE61A64A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.92074
Jy
3.08901
Bic
0.90243
Cic
0.19999
Phi
6.08063
Sic
0.93979
Log D
1.817
Sc 0
10
Sc 1
9
Sc 2
9
Type
Other ingredients
Alog P
1.817
Chi 0
7.81999
Chi 1
4.77005
Chi 2
3.59673
In Ch I
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3
Mol Wt
142.198
Pmi X
14.5997
Cas Id
3681-82-1
Energy
1.23
Sc 3 C
1
Sc 3 P
7
Smiles
CCC=CCCOC(=O)C
Zagreb
36
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
1.88502
Chi V 0
6.59251
Chi V 1
3.55386
Chi V 2
2.00837
C Count
8
Kappa 1
10
Kappa 2
7.11111
Kappa 3
9.14285
Mol Log P
1.9058
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
41.604
Chi 3 Ch
0
Dipole X
-4.53354
Dipole Y
-1.85629
Dipole Z
-0.00025
Iac Mean
1.28067
In Ch Ikey
NPFVOOAXDOBMCE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.27589320.2758934320.276
Suppress
0
Tcm Name
茵陈
Admet Bbb
-0.007
Chi V 3 C
0.08333
Chi V 3 P
0.99221
Es Sum D O
10.23
Es Sum T N
0
E Adj Equ
61.9006
E Adj Mag
75.0586
Hba Count
2
Hbd Count
0
Iac Total
30.7361
Jurs Rasa
0.79496
Jurs Rncg
0.36377
Jurs Rncs
6.54821
Jurs Rpcg
0.75891
Jurs Rpcs
6.59869
Jurs Rpsa
0.20503
Jurs Sasa
330.862
Jurs Tasa
263.022
Jurs Tpsa
67.8396
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
46.4773
Shadow Xz
35.3306
Shadow Yz
13.7271
Shadow Nu
3.70568
Tcm Name2
Artemisia scoparia
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/(Z)-3-hexenyl acetate.mol2
Chi V 3 Ch
0
Dipole Mag
4.89885
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
4.698
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.36999
Kappa 2 Am
6.48947
Kappa 3 Am
8.52698
Num Hdonors
0
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
4.075
Es Sum Dss C
-0.204
Es Sum S Ch3
3.491
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-134.259
Jurs Dpsa 3
32.0563
Jurs Fnsa 1
0.70289
Jurs Fnsa 2
-0.61037
Jurs Fnsa 3
-0.08175
Jurs Fpsa 1
0.2971
Jurs Fpsa 2
0.10086
Jurs Fpsa 3
0.01514
Jurs Pnsa 1
232.56
Jurs Pnsa 2
-201.946
Jurs Pnsa 3
-27.0449
Jurs Ppsa 1
98.3012
Jurs Ppsa 3
5.01145
Jurs Wnsa 1
76.9454
Jurs Wnsa 2
-66.8161
Jurs Wnsa 3
-8.94811
Jurs Wpsa 1
32.5241
Jurs Wpsa 3
1.65809
Num Pi Bonds
0
Tcm Name En
Virgate wormwood herb
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.374
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
0
Admet Alog P98
1.817
Admet Ext Ppb
-3.44997
Drug Likeness
0.34
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
2
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
2.23151
Shadow Xyfrac
0.68807
Shadow Xzfrac
0.82465
Shadow Yzfrac
0.75308
Strain Energy
2.04
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
142.099
Molecular Sasa
347.527
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6001
Shadow Ylength
5.36078
Shadow Zlength
3.40021
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
2
Isomeric Smiles
CCC=CCCOC(=O)C
Molecular Savol
301.224
Molecule Weight
142.22
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.80438
Admet Solubility
-1.75
Canonical Smiles
CCC=CCCOC(=O)C
Herb Alias Names
3-Hexen-1-ol, acetateDTXSID60472341708-82-33-hexen-1-yl acetate3-Hexen-1-ol, acetate, (3E)-3-Hexen-1-ol, acetate, (3Z)-3-hexen-1-ol acetateDTXCID4027234NPFVOOAXDOBMCE-UHFFFAOYSA-N
Minimized Energy
-0.81
Molecular Weight
142.100
Molecular Volume
126.9
Molecular Weight
142.2
Num Macro Chains
0
Molecular Formula
C8H14O2
Molecular Formula
C8H14O2
Molecular Formula
C8H14O2
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.138
Admet Ext Hepatotoxic
-7.61145
Admet Unknown Alog P98
0
Molecular Surface Area
182.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.142
Admet Ext Ppb Applicability#Md
8.7742
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9136
Admet Ext Ppb Applicability#Mdpvalue
0.998857
Molecular Fractional Polar Surface Area
0.144
Admet Ext Hepatotoxic Applicability#Md
6.97331
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000373
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.996043
Quantitative Estimate Of Drug Likeness（Qed）
0.340