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: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1304
- Core Entity Id
- 4642
- Source Entity Count
- 1
- Preferred Name
- 2,6-nonadienol
- Name En
- Pubchem Id
- 34134
- Smiles Canonical
- CCC=CCCC=CCO
- Molecular Formula
- C9H16O
- Molecular Weight
- 140.2260
- Inchikey
- AMXYRHBJZOVHOL-DYWGDJMRSA-N
- Inchi
- InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3+,8-7+
- Isomeric Smiles
- CC/C=C/CC/C=C/CO
- Cas Id
- 5820-89-3
- Ob Score
- 23.7717
- Mol Logp
- 2.2813
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4590
- Polar Surface Area
- 20.2300
- Molecular Volume
- 134.7900
- Alogp
- 2.4970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6-NONADIENOL
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6-NONADIENOL
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-Nonadienol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-nonadienol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6-nonadienol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E,6E)-Nona-2,6-dien-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E)-Nona-2,6-dien-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,6E)-Nona-2,6-dien-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6Z)-Nona-2,6-dien-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(E,Z)-2,6-Nonadien-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(E,Z)-2,6-nonadienol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,Z)-2,6-nonadienol
Role
alias
Source
TCMBank
Preferred
No
Name
(E,Z)-2,6-nonadienol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Nonadien-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Nonadien-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Nonadien-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Nonadien-1-ol, (2E,6Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Nonadien-1-ol, (E,Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-nonadienol
Role
alias
Source
TCMBank
Preferred
No
Name
2-trans-6-cis-Nonadien-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
28069-72-9
Role
alias
Source
TCMBank
Preferred
No
Name
5820-89-3
Role
alias
Source
TCMBank
Preferred
No
Name
5820-89-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5820-89-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7786-44-9
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36036
Role
alias
Source
TCMBank
Preferred
No
Name
Cucumber alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cucumber alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Cucumber alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 227-394-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 227-394-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 227-394-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 232-097-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 248-816-8
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2780
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL162446
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL162446
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL162448
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL162448
Role
alias
Source
itcmdb_public
Preferred
No
Name
Violet-leaf alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Violet-leaf alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Violet-leaf alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02012062
Role
alias
Source
TCMBank
Preferred
No
Name
nona-2,6-dien-1-ol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,6E)-Nona-2,6-dien-1-ol(2E,6Z)-Nona-2,6-dien-1-ol(E,Z)-2,6-Nonadien-1-ol(E,Z)-2,6-nonadienol2,6-Nonadien-1-ol2,6-Nonadien-1-ol, (2E,6Z)-2,6-Nonadien-1-ol, (E,Z)-2-trans-6-cis-Nonadien-1-ol28069-72-95820-89-37786-44-9AI3-36036Cucumber alcoholEINECS 227-394-9EINECS 232-097-2EINECS 248-816-8FEMA No. 2780SCHEMBL162446SCHEMBL162448Violet-leaf alcoholZINC02012062nona-2,6-dien-1-ol
Cross References
Trusted external identifiers retained for this final record.
Cas
5820-89-3
Herb
HBIN004957
Tcmid
15670
Tcmsp
MOL008386
Sym Map
SMIT09689SMIT16882
Pub Chem
341345320191
Tcmbank
TCMBANKIN050149
Etcm Ingredient
2,6-NONADIENOL
Itcmdb Generated
ITX-INGREDIENT-DED4F21A1D4D
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.92192
Jx
3.00946
Jy
3.05018
Bic
0.55556
Cic
1.4
Phi
7.96735
Sic
0.57855
Log D
2.497
Sc 0
10
Sc 1
9
Sc 2
8
Alog P
2.497
Chi 0
7.65685
Chi 1
4.91421
Chi 2
3.12132
In Ch I
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3+,8-7+
Mol Wt
140.226
Pmi X
3.60961
Cas Id
5820-89-3
Energy
-0.13
Sc 3 C
0
Sc 3 P
7
Smiles
CCC=CCCC=CCO
Zagreb
34
37 Flag
37
Chi 3 C
0
Chi 3 P
1.9571
Chi V 0
6.58504
Chi V 1
3.82299
Chi V 2
2.11098
C Count
9
Kappa 1
10
Kappa 2
9
Kappa 3
9.14285
Mol Log P
2.2813
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.219
Chi 3 Ch
0
Dipole X
-1.04676
Dipole Y
-1.01386
Dipole Z
-0.0003
Iac Mean
1.14161
In Ch Ikey
AMXYRHBJZOVHOL-DYWGDJMRSA-N
Is Chiral
0
Ob Score
23.7716868223.77168723.772
Suppress
1
Admet Bbb
0.288
Chi V 3 C
0
Chi V 3 P
1.17444
Es Sum D O
0
Es Sum T N
0
E Adj Equ
58.0739
E Adj Mag
64
Hba Count
0
Hbd Count
1
Iac Total
29.6821
Jurs Rasa
0.84206
Jurs Rncg
0.44511
Jurs Rncs
24.4184
Jurs Rpcg
1
Jurs Rpcs
38.6442
Jurs Rpsa
0.15793
Jurs Sasa
347.347
Jurs Tasa
292.488
Jurs Tpsa
54.8588
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
47.8086
Shadow Xz
40.0206
Shadow Yz
11.3197
Shadow Nu
4.17661
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 capillaries/structure/2,6-nonadienol.mol2
Chi V 3 Ch
0
Dipole Mag
1.45725
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
8.364
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.43999
Kappa 2 Am
8.43999
Kappa 3 Am
8.59527
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
8.105
Es Sum Dss C
0
Es Sum S Ch3
2.125
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-270.059
Jurs Dpsa 3
38.8278
Jurs Fnsa 1
0.88874
Jurs Fnsa 2
-0.78303
Jurs Fnsa 3
-0.10497
Jurs Fpsa 1
0.11125
Jurs Fpsa 2
0.00682
Jurs Fpsa 3
0.00682
Jurs Pnsa 1
308.703
Jurs Pnsa 2
-271.98
Jurs Pnsa 3
-36.458
Jurs Ppsa 1
38.6442
Jurs Ppsa 3
2.36979
Jurs Wnsa 1
107.227
Jurs Wnsa 2
-94.4714
Jurs Wnsa 3
-12.6636
Jurs Wpsa 1
13.4229
Jurs Wpsa 3
0.82314
Num Pi Bonds
0
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
3.405
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
2.497
Admet Ext Ppb
-2.87652
Drug Likeness
0.459
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
4
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
10
Rad Of Gyration
2.71175
Shadow Xyfrac
0.73032
Shadow Xzfrac
0.8287
Shadow Yzfrac
0.72222
Strain Energy
0.49
Es Count Ss Ch2
4
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
140.12
Molecular Sasa
363.481
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2022
Shadow Ylength
4.60931
Shadow Zlength
3.40039
Admet Bbb Level
1
Isomeric Smiles
CC/C=C/CC/C=C/CO
Molecular Savol
314.788
Molecule Weight
140.25
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.34132
Admet Solubility
-1.681
Canonical Smiles
CCC=CCCC=CCO
Herb Alias Names
2,6-Nonadien-1-ol(2E,6E)-Nona-2,6-dien-1-olCucumber alcohol5820-89-3Violet-leaf alcohol(E,Z)-2,6-nonadienolEINECS 227-394-9SCHEMBL162446SCHEMBL162448
Minimized Energy
-0.62
Molecular Weight
140.120
Molecular Volume
134.79
Molecular Weight
140.22
Num Macro Chains
0
Molecular Formula
C9H16O
Molecular Formula
C9H16O
Molecular Formula
C9H16O
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9689.0
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
-2.777
Admet Ext Hepatotoxic
-4.50457
Admet Unknown Alog P98
0
Molecular Surface Area
184.75
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
0.143
Admet Ext Ppb Applicability#Md
9.6293
Fda Maximum Daily Dose (Fdamdd)
0.711
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.91997
Admet Ext Ppb Applicability#Mdpvalue
0.965858
Molecular Fractional Polar Surface Area
0.109
Admet Ext Hepatotoxic Applicability#Md
9.27253
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.131157
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.325784
Quantitative Estimate Of Drug Likeness（Qed）
0.459