Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14189
- Core Entity Id
- 18939
- Source Entity Count
- 1
- Preferred Name
- Chebi:39932
- Name En
- Pubchem Id
- 18827
- Smiles Canonical
- C=C[C@@H](O)CCCCC
- Molecular Formula
- C8H16O
- Molecular Weight
- 128.2150
- Inchikey
- VSMOENVRRABVKN-MRVPVSSYSA-N
- Inchi
- InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
- Isomeric Smiles
- CCCCCC(C=C)O
- Cas Id
- 3391-86-4
- Ob Score
- 15.2180
- Mol Logp
- 2.1136
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4440
- Polar Surface Area
- 20.2300
- Molecular Volume
- 128.6200
- Alogp
- 2.5280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(S)-Matsutake Alcohol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-Matsutake Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(S)-Matsutake alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(s)-matsutake alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-matsutake alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Octen-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Octen-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Octen-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-octen-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-octen-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEBI:39932
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chebi:39932
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chebi:39932
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chebi:39932
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
松蕈; 白苏子; 荆芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SONG XUN; BAI SU ZI; JING JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pine Mushroom; Common PeriIIa Fruit; Fineleaf Schizonepeta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-1-Octen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-1-Octen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-oct-1-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-oct-1-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-oct-1-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-oct-1-en-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-oct-1-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-1-octen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-1-octen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Matsutake alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Matsutake alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-oct-1-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-oct-1-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-1-Octen-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-1-Octen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1-Octen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-oct-1-en-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-oct-1-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-oct-1-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Octen-3-ol, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Octen-3-ol, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Octen-3-ol, (3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Octen-3-ol, (3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Octen-3-ol, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Octen-3-ol, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Vinylhexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Vinylhexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24587-53-9
Role
alias
Source
HERB_v2
Preferred
No
Name
24587-53-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-1-octene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-1-octene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3391-86-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3391-86-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3687-48-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3687-48-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3OL
Role
alias
Source
TCMBank
Preferred
No
Name
40577_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
Amyl vinyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amyl vinyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:46735
Role
alias
Source
TCMBank
Preferred
No
Name
L-1-Octen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
L-1-Octen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Matsuica alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Matsuica alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Matsutakeol
Role
alias
Source
HERB_v2
Preferred
No
Name
Matsutakeol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oct-1-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Oct-1-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentyl vinyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentyl vinyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinyl amyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinyl amyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02026960
Role
alias
Source
TCMBank
Preferred
No
Name
oct-1-en-3S-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
oct-1-en-3S-ol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-Matsutake Alcohol1-Octen-3-Ol松蕈; 白苏子; 荆芥SONG XUN; BAI SU ZI; JING JIEPine Mushroom; Common PeriIIa Fruit; Fineleaf Schizonepeta(+)-1-Octen-3-ol(-)-1-Octen-3-ol(3R)-oct-1-en-3-ol(3S)-oct-1-en-3-ol(R)-(-)-1-octen-3-ol(R)-Matsutake alcohol(R)-oct-1-en-3-ol(S)-1-Octen-3-ol(S)-oct-1-en-3-ol1-Octen-3-ol, (3R)-1-Octen-3-ol, (3S)-1-Octen-3-ol, (S)-1-Vinylhexanol24587-53-93-Hydroxy-1-octene3391-86-43687-48-73OL40577_FLUKAAmyl vinyl carbinolCHEBI:46735L-1-Octen-3-olMatsuica alcoholMatsutakeolOct-1-en-3-olOcten-3-olPentyl vinyl carbinolVinyl amyl carbinolZINC02026960oct-1-en-3S-ol
Cross References
Trusted external identifiers retained for this final record.
Cas
3391-86-4
Herb
HBIN002884HBIN020251HBIN044199
Npass
NPC161555NPC249801NPC46248
Tcmid
1360115973328063409336602
Tcmsp
MOL000459MOL000709MOL005729
Sym Map
SMIT00231SMIT03058SMIT03250SMIT16442
Tcm Id
148001480114802174489131
Pub Chem
1882727248986992244
Tcmbank
TCMBANKIN010903TCMBANKIN056821TCMBANKIN060853
Etcm Ingredient
1-Octen-3-ol
Itcmdb Generated
ITX-INGREDIENT-2C549FB88FFDITX-INGREDIENT-6187AFF2B0AFITX-INGREDIENT-6CB89254DFFF
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.91866
Jy
2.97828
Bic
0.92989
Cic
0.22222
Phi
5.63554
Sic
0.92989
Log D
2.528
Sc 0
9
Sc 1
8
Sc 2
8
Type
Other ingredients
Alog P
2.528
Chi 0
7.11288
Chi 1
4.30806
Chi 2
3.0092
In Ch I
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1
Mol Wt
128.215
Pmi X
9.10863
Cas Id
3391-86-4
Energy
0.92
Sc 3 C
1
Sc 3 P
7
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])=C([H])[H]CCCCCC(C=C)O
Zagreb
32
Chi 3 C
0.28867
Chi 3 P
1.9974
Chi V 0
6.13744
Chi V 1
3.61513
Chi V 2
2.29883
Kappa 1
9
Kappa 2
6.125
Kappa 3
5.87755
Mol Log P
2.1136
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
40.169
Chi 3 Ch
0
Dipole X
0.57538
Dipole Y
-0.18783
Dipole Z
0.30747
Iac Mean
1.12385
In Ch Ikey
VSMOENVRRABVKN-MRVPVSSYSA-NVSMOENVRRABVKN-QMMMGPOBSA-NVSMOENVRRABVKN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
15.21815.2184352232.79432.7944234432.794423;15.21843540.10790740.1079070740.108
Suppress
0
Tcm Name
松蕈; 白苏子; 荆芥
Admet Bbb
0.298
Chi V 3 C
0.1054
Chi V 3 P
1.37551
Es Sum D O
0
Es Sum T N
0
E Adj Equ
51.9218
E Adj Mag
64
Hba Count
0
Hbd Count
1
Iac Total
28.0964
Jurs Rasa
0.87521
Jurs Rncg
0.48515
Jurs Rncs
19.1294
Jurs Rpcg
1
Jurs Rpcs
11.1102
Jurs Rpsa
0.12478
Jurs Sasa
315.977
Jurs Tasa
276.548
Jurs Tpsa
39.4298
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
42.7732
Shadow Xz
36.7388
Shadow Yz
14.6603
Shadow Nu
3.13589
Tcm Name2
SONG XUN; BAI SU ZI; JING JIE
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/6450.mol2
Reference
2,6
Chi V 3 Ch
0
Dipole Mag
0.67888
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
8.966
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.7
Kappa 2 Am
5.82986
Kappa 3 Am
5.57302
Num Hdonors
1
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
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
3.489
Es Sum Dds N
0
Es Sum Ds Ch
1.592
Es Sum Dss C
0
Es Sum S Ch3
2.153
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-293.757
Jurs Dpsa 3
33.715
Jurs Fnsa 1
0.96483
Jurs Fnsa 2
-0.77362
Jurs Fnsa 3
-0.10418
Jurs Fpsa 1
0.03516
Jurs Fpsa 2
0.00252
Jurs Fpsa 3
0.00252
Jurs Pnsa 1
304.867
Jurs Pnsa 2
-244.446
Jurs Pnsa 3
-32.9168
Jurs Ppsa 1
11.1102
Jurs Ppsa 3
0.79823
Jurs Wnsa 1
96.3311
Jurs Wnsa 2
-77.2394
Jurs Wnsa 3
-10.401
Jurs Wpsa 1
3.51057
Jurs Wpsa 3
0.25222
Num Pi Bonds
0
Tcm Name En
Pine Mushroom; Common PeriIIa Fruit; Fineleaf Schizonepeta
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
4.412
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.282
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
2.528
Admet Ext Ppb
0.556081
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
1
Es Count Dds N
0
Es Count Ds Ch
1
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
2.86975
Shadow Xyfrac
0.65816
Shadow Xzfrac
0.7836
Shadow Yzfrac
0.7074
Strain Energy
0.84
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
128.12
Molecular Sasa
334.502
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1253
Shadow Ylength
5.35971
Shadow Zlength
3.86662
Admet Bbb Level
1
Isomeric Smiles
CCCCCC(C=C)OCCCCC[C@@H](C=C)OCCCCC[C@H](C=C)O
Molecular Savol
287.092
Molecule Weight
128.24416.62
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.76489
Admet Solubility
-1.663
Canonical Smiles
CCCCCC(C=C)O
Herb Alias Names
3391-86-4Oct-1-en-3-ol1-VinylhexanolAmyl vinyl carbinolVinyl amyl carbinol3-Hydroxy-1-octenePentyl vinyl carbinolOcten-3-olMatsuica alcohol
Minimized Energy
0.08
Molecular Weight
128.120
Molecular Volume
128.62
Molecular Weight
128.21128.212
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
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
-2.216
Admet Ext Hepatotoxic
-6.11912
Admet Unknown Alog P98
0
Molecular Surface Area
170.24
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
0.155
Admet Ext Ppb Applicability#Md
10.6533
Fda Maximum Daily Dose (Fdamdd)
0.933
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6814
Admet Ext Ppb Applicability#Mdpvalue
0.66441
Molecular Fractional Polar Surface Area
0.118
Admet Ext Hepatotoxic Applicability#Md
8.60053
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.039283
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.65788
Quantitative Estimate Of Drug Likeness（Qed）
0.444