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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2344
- Core Entity Id
- 5793
- Source Entity Count
- 1
- Preferred Name
- 2-octenol
- Name En
- Pubchem Id
- 5318599
- Smiles Canonical
- CCCCC/C=C/CO
- Molecular Formula
- C8H16O
- Molecular Weight
- 128.2150
- Inchikey
- AYQPVPFZWIQERS-VOTSOKGWSA-N
- Inchi
- InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+
- Isomeric Smiles
- CCCCC/C=C/CO
- Cas Id
- Ob Score
- 42.1230
- Mol Logp
- 2.1152
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4440
- Polar Surface Area
- 20.2300
- Molecular Volume
- 126.2200
- Alogp
- 2.4850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Octen-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-octen-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-octen-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-octenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-octenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomatsutakeol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isomatsutakeol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomatsutakeol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isomatsutakeol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
松蕈;并齿藓;香蕈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SONG XUN;BING CHI XIAN;XIANG XUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pine Mushroom;Champignon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-oct-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-oct-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Octen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Octen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Oct-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Oct-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
18409-17-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
18409-17-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-OCTEN-1-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-OCTEN-1-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Octen-1-ol, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Octen-1-ol, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Octen-1-ol, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Octen-1-ol, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Octenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Octenol
Role
alias
Source
HERB_v2
Preferred
No
Name
22104-78-5
Role
alias
Source
HERB_v2
Preferred
No
Name
22104-78-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Octen-1-Ol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Octen-1-Ol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Octen-1-OlIsomatsutakeol松蕈;并齿藓;香蕈SONG XUN;BING CHI XIAN;XIANG XUNPine Mushroom;Champignon(2E)-oct-2-en-1-ol(E)-2-Octen-1-ol(E)-Oct-2-en-1-ol18409-17-12-Octen-1-ol, (2E)-2-Octen-1-ol, (E)-22104-78-5trans-2-Octen-1-Ol
Cross References
Trusted external identifiers retained for this final record.
Cas
18409-17-1
Herb
HBIN006221HBIN006229HBIN030931
Npass
NPC234961NPC275370
Tcmid
115292469933301
Tcmsp
MOL010990
Sym Map
SMIT02251SMIT11949SMIT16048
Tcm Id
8538
Pub Chem
5318599
Tcmbank
TCMBANKIN054746TCMBANKIN060887
Etcm Ingredient
2-octen-1-ol
Itcmdb Generated
ITX-INGREDIENT-02DDFCC47CCEITX-INGREDIENT-E8192AA911AF
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.50325
Jx
2.78314
Jy
2.82735
Bic
0.78969
Cic
0.66666
Phi
7.44333
Sic
0.78969
Log D
2.485
Sc 0
9
Sc 1
8
Sc 2
7
Type
Other ingredients
Alog P
2.485
Chi 0
6.94974
Chi 1
4.41421
Chi 2
2.76776
In Ch I
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+
Mol Wt
128.215
Pmi X
3.61337
Energy
-0.03
Sc 3 C
0
Sc 3 P
6
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])O[H]CCCCCC=CCO
Zagreb
30
Chi 3 C
0
Chi 3 P
1.7071
Chi V 0
6.13744
Chi V 1
3.67316
Chi V 2
2.14976
Kappa 1
9
Kappa 2
8
Kappa 3
8
Mol Log P
2.1152
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
41.501
Chi 3 Ch
0
Dipole X
0.71807
Dipole Y
0.85543
Dipole Z
-0.00033
Iac Mean
1.12385
In Ch Ikey
AYQPVPFZWIQERS-VOTSOKGWSA-N
Is Chiral
0
Ob Score
42.12342.12306842.12306847
Suppress
01
Tcm Name
松蕈;并齿藓;香蕈
Admet Bbb
0.285
Chi V 3 C
0
Chi V 3 P
1.24642
Es Sum D O
0
Es Sum T N
0
E Adj Equ
48.5042
E Adj Mag
53.303
Hba Count
0
Hbd Count
1
Iac Total
28.0964
Jurs Rasa
0.83487
Jurs Rncg
0.48951
Jurs Rncs
26.1197
Jurs Rpcg
1
Jurs Rpcs
40.0934
Jurs Rpsa
0.16512
Jurs Sasa
323.144
Jurs Tasa
269.785
Jurs Tpsa
53.3588
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
43.4995
Shadow Xz
36.6022
Shadow Yz
10.9353
Shadow Nu
3.84507
Tcm Name2
SONG XUN;BING CHI XIAN;XIANG XUN
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/4459.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
1.11687
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
8.335
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.7
Kappa 2 Am
7.69999
Kappa 3 Am
7.69999
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
3.838
Es Sum Dss C
0
Es Sum S Ch3
2.19
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-242.957
Jurs Dpsa 3
36.9275
Jurs Fnsa 1
0.87592
Jurs Fnsa 2
-0.70174
Jurs Fnsa 3
-0.10667
Jurs Fpsa 1
0.12407
Jurs Fpsa 2
0.0076
Jurs Fpsa 3
0.0076
Jurs Pnsa 1
283.05
Jurs Pnsa 2
-226.761
Jurs Pnsa 3
-34.4688
Jurs Ppsa 1
40.0934
Jurs Ppsa 3
2.45865
Jurs Wnsa 1
91.4659
Jurs Wnsa 2
-73.2764
Jurs Wnsa 3
-11.1384
Jurs Wpsa 1
12.9559
Jurs Wpsa 3
0.79449
Num Pi Bonds
0
Tcm Name En
Pine Mushroom;Champignon
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
5.135
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
2.485
Admet Ext Ppb
-2.75588
Drug Likeness
0.444
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
16
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.03755
Shadow Xyfrac
0.74967
Shadow Xzfrac
0.82323
Shadow Yzfrac
0.72463
Strain Energy
0.49
Es Count Ss Ch2
5
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
128.12
Molecular Sasa
345.162
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0751
Shadow Ylength
4.43781
Shadow Zlength
3.40047
Admet Bbb Level
1
Isomeric Smiles
CCCCC/C=C/CO
Molecular Savol
296.562
Molecule Weight
128.213128.24
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.94369
Admet Solubility
-1.604
Canonical Smiles
CCCCCC=CCO
Herb Alias Names
trans-2-Octen-1-Ol18409-17-1(E)-Oct-2-en-1-ol2-OCTEN-1-OL22104-78-5(E)-2-Octen-1-ol(2E)-oct-2-en-1-ol2-Octen-1-ol, (E)-2-Octen-1-ol, (2E)-
Minimized Energy
-0.52
Molecular Weight
128.120
Molecular Volume
126.22
Molecular Weight
128.21 g/mol128.212
Molecule Formula
C8H16O
Num Macro Chains
0
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
11949.0
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
-2.422
Admet Ext Hepatotoxic
-7.69906
Admet Unknown Alog P98
0
Molecular Surface Area
171.32
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
0.151
Admet Ext Ppb Applicability#Md
10.3041
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.55927
Admet Ext Ppb Applicability#Mdpvalue
0.814153
Molecular Fractional Polar Surface Area
0.118
Admet Ext Hepatotoxic Applicability#Md
10.7731
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.211826
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012434
Quantitative Estimate Of Drug Likeness（Qed）
0.444