Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19702
- Core Entity Id
- 25081
- Source Entity Count
- 1
- Preferred Name
- Leaf alcohol
- Name En
- Pubchem Id
- 10993
- Smiles Canonical
- CC/C=C/CCO
- Molecular Formula
- C6H12O
- Molecular Weight
- 100.1610
- Inchikey
- UFLHIIWVXFIJGU-ARJAWSKDSA-N
- Inchi
- InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3
- Isomeric Smiles
- CC/C=C/CCO
- Cas Id
- Ob Score
- 57.3245
- 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
- 98.7800
- Alogp
- 1.4380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hexen-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-hexen-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hexen-1-ol,(e)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hexen-1-ol,(e)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-Hexenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-hexenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-hexenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leaf Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leaf alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leaf alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Β-Hexenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
γ-Hexenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wrinkled Gianthyssop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E)-hex-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E)-hex-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-Hexen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-Hexen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Hex-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Hex-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-Hexen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-Hexen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Hex-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Hex-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(e)-3-hexenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(e)-3-hexenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexen-1-ol, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexen-1-ol, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexen-1-ol, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexen-1-ol, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
544-12-7
Role
alias
Source
HERB_v2
Preferred
No
Name
544-12-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
928-96-1
Role
alias
Source
HERB_v2
Preferred
No
Name
928-96-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
928-97-2
Role
alias
Source
HERB_v2
Preferred
No
Name
928-97-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS025243595
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS025243595
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blatteralkohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blatteralkohol
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-315441
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-315441
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3047217
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3047217
Role
alias
Source
HERB_v2
Preferred
No
Name
Hex-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hex-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
SB83963
Role
alias
Source
itcmdb_public
Preferred
No
Name
SB83963
Role
alias
Source
HERB_v2
Preferred
No
Name
SY106500
Role
alias
Source
HERB_v2
Preferred
No
Name
SY106500
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z-3-Hexenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Z-3-Hexenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-3-Hexen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-3-Hexen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-3-Hexenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-3-Hexenol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3-Hexen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3-Hexen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3-Hexenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3-Hexenol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Hex-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Hex-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
枇杷叶; 藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI PA YE; HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Loquat Leaf ; Wrinkled Gianthyssop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Hexen-1-Ol3-hexen-1-ol,(e)-Gamma-HexenolΒ-Hexenolγ-Hexenol藿香鱼腥草HUO XIANGHouttuynia cordataWrinkled Gianthyssop(3E)-hex-3-en-1-ol(E)-3-Hexen-1-ol(E)-Hex-3-en-1-ol(Z)-3-Hexen-1-ol(Z)-Hex-3-en-1-ol(e)-3-hexenol3-Hexen-1-ol, (E)-3-Hexen-1-ol, (Z)-3-Hexenol544-12-7928-96-1928-97-2AKOS025243595BlatteralkoholDB-315441DTXSID3047217Hex-3-en-1-olSB83963SY106500Z-3-Hexenolcis-3-Hexen-1-olcis-3-Hexenoltrans-3-Hexen-1-oltrans-3-Hexenoltrans-Hex-3-en-1-ol2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal枇杷叶; 藿香PI PA YE; HUO XIANGLoquat Leaf ; Wrinkled Gianthyssop
Cross References
Trusted external identifiers retained for this final record.
Cas
928-96-1928-97-295123-47-0
Herb
HBIN008591HBIN008596HBIN018145HBIN020766HBIN020767HBIN024687HBIN027140HBIN032827HBIN048769HBIN048770HBIN048774HBIN049132
Npass
NPC197356NPC63121NPC64946
Tcmid
249632901831101311023318834284376623778338972398834094895219523
Tcmsp
MOL002351MOL011563
Sym Map
SMIT02361SMIT04607SMIT12443SMIT15755SMIT15757
Tcm Id
218732268330455624
Pub Chem
1099352811675284503
Tcmbank
TCMBANKIN028349TCMBANKIN038601TCMBANKIN060716TCMBANKIN056077
Itcmdb Generated
ITX-INGREDIENT-13140B889C4FITX-INGREDIENT-99DA0D1AFB65ITX-INGREDIENT-5D0A79C47EF4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.23592
Jx
2.73359
Jy
2.79135
Bic
0.79645
Cic
0.57142
Phi
5.45571
Sic
0.79645
Log D
1.438
Sc 0
7
Sc 1
6
Sc 2
5
Type
Other ingredients
Alog P
1.438
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/h3-4,7H,2,5-6H2,1H3InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
Mol Wt
100.161
Pmi X
2.73636
Energy
0.17
Sc 3 C
0
Sc 3 P
4
Smiles
C([H])([H])(O[H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])[H]CCC=CCCO
Zagreb
22
37 Flag
37
Chi 3 C
0
Chi 3 P
1.2071
Chi V 0
4.72323
Chi V 1
2.67316
Chi V 2
1.39193
C Count
6
Kappa 1
7
Kappa 2
6
Kappa 3
6
Mol Log P
1.335
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
32.453
Chi 3 Ch
0
Dipole X
-0.47875
Dipole Y
0.03988
Dipole Z
-0.00026
Iac Mean
1.16743
In Ch Ikey
UFLHIIWVXFIJGU-ARJAWSKDSA-NUFLHIIWVXFIJGU-ONEGZZNKSA-NUFLHIIWVXFIJGU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
57.3244636557.32446365;62.7422371662.742237;57.324464
Suppress
0
Tcm Name
藿香鱼腥草
Admet Bbb
-0.039
Chi V 3 C
0
Chi V 3 P
0.69813
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
0.79903
Jurs Rncg
0.58031
Jurs Rncs
31.5865
Jurs Rpcg
1
Jurs Rpcs
37.9196
Jurs Rpsa
0.20096
Jurs Sasa
270.838
Jurs Tasa
216.407
Jurs Tpsa
54.4302
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
34.1145
Shadow Xz
29.13
Shadow Yz
10.8185
Shadow Nu
3.10574
Tcm Name2
HUO XIANG
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/3-hexen-1-ol.mol2/TCM_database/2007_3d_all/09524.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
0.4804
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
8.241
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
4.037
Es Sum Dss C
0
Es Sum S Ch3
2.077
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-194.999
Jurs Dpsa 3
33.1726
Jurs Fnsa 1
0.85999
Jurs Fnsa 2
-0.58672
Jurs Fnsa 3
-0.11596
Jurs Fpsa 1
0.14
Jurs Fpsa 2
0.00652
Jurs Fpsa 3
0.00652
Jurs Pnsa 1
232.918
Jurs Pnsa 2
-158.904
Jurs Pnsa 3
-31.4046
Jurs Ppsa 1
37.9196
Jurs Ppsa 3
1.76797
Jurs Wnsa 1
63.083
Jurs Wnsa 2
-43.0371
Jurs Wnsa 3
-8.50557
Jurs Wpsa 1
10.2701
Jurs Wpsa 3
0.47883
Num Pi Bonds
0
Tcm Name En
Houttuynia cordataWrinkled Gianthyssop
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
2.143
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
1.438
Admet Ext Ppb
-2.89688
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
1.52244
Shadow Xyfrac
0.73842
Shadow Xzfrac
0.81132
Shadow Yzfrac
0.72727
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
10.5598
Shadow Ylength
4.37499
Shadow Zlength
3.40009
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
CC/C=C/CCOCC/C=C\CCOCCC=CCCO
Molecular Savol
255.539
Molecule Weight
100.16100.18
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.8671
Admet Solubility
-0.736
Canonical Smiles
CCC=CCCO
Herb Alias Names
trans-3-Hexen-1-ol928-97-2(E)-Hex-3-en-1-oltrans-3-Hexenol(3E)-hex-3-en-1-oltrans-Hex-3-en-1-ol3-Hexen-1-ol544-12-7(E)-3-Hexen-1-ol3-Hexen-1-ol, (E)-
Minimized Energy
-0.32
Molecular Volume
98.78
Molecular Weight
100.159100.16 g/mol
Molecule Formula
C6H12O
Num Macro Chains
0
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
-1.311
Admet Ext Hepatotoxic
-5.33556
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
8.21968
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1801
Admet Ext Ppb Applicability#Mdpvalue
0.999948
Molecular Fractional Polar Surface Area
0.148
Admet Ext Hepatotoxic Applicability#Md
7.22471
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015754
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.989007