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: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14419
- Core Entity Id
- 19193
- Source Entity Count
- 1
- Preferred Name
- Cicutol
- Name En
- Pubchem Id
- 5315864
- Smiles Canonical
- CCCCC=CC=CC=CC#CC#CCCCO
- Molecular Formula
- C17H22O
- Molecular Weight
- 242.3620
- Inchikey
- OGSBOMXZSBQDPF-SUTYWZMXSA-N
- Inchi
- InChI=1S/C17H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h5-10,18H,2-4,15-17H2,1H3/b6-5+,8-7+,10-9+
- Isomeric Smiles
- CCCC/C=C/C=C/C=C/C#CC#CCCCO
- Cas Id
- 109116-12-3
- Ob Score
- 17.5720
- Mol Logp
- 3.6245
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4100
- Polar Surface Area
- 20.2300
- Molecular Volume
- 239.4100
- Alogp
- 4.9230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cicutol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cicutol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cicutol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cicutol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cicutol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
109116-12-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
109116-12-3
Role
alias
Source
HERB_v2
Preferred
No
Name
109116-12-3
Role
alias
Source
TCMBank
Preferred
No
Name
NS00094448
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094448
Role
alias
Source
itcmdb_public
Preferred
No
Name
cicutol
Role
alias
Source
TCMBank
Preferred
No
Name
毒芹根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU QIN GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European Waterhemlock Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-ol109116-12-3NS00094448毒芹根DU QIN GENEuropean Waterhemlock Root
Cross References
Trusted external identifiers retained for this final record.
Cas
109116-12-3
Herb
HBIN020534
Npass
NPC215644
Tcmid
3636
Tcmsp
MOL008531
Sym Map
SMIT09804
Pub Chem
5315864
Tcmbank
TCMBANKIN022996TCMBANKIN052360
Etcm Ingredient
Cicutol
Itcmdb Generated
ITX-INGREDIENT-8A85CBF04159ITX-INGREDIENT-15B358BE1017
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28103
Jx
3.67007
Jy
3.69334
Bic
0.7156
Cic
0.88888
Phi
13.855
Sic
0.78683
Log D
4.923
Sc 0
18
Sc 1
17
Sc 2
16
Type
Other ingredients
Alog P
4.923
Chi 0
13.3137
Chi 1
8.91421
Chi 2
5.94974
In Ch I
InChI=1S/C17H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h5-10,18H,2-4,15-17H2,1H3/b6-5+,8-7+,10-9+
Mol Wt
242.3619999999999
Pmi X
24.4286
Cas Id
109116-12-3
Energy
58.55
Sc 3 C
0
Sc 3 P
15
Smiles
CCCCC=CC=CC=CC#CC#CCCCO
Zagreb
66
Chi 3 C
0
Chi 3 P
3.9571
Chi V 0
11.154
Chi V 1
6.49047
Chi V 2
3.71267
Kappa 1
18
Kappa 2
17
Kappa 3
17.0667
Mol Log P
3.624500000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
84.02
Chi 3 Ch
0
Dipole X
-2.81341
Dipole Y
-2.92
Dipole Z
0
Iac Mean
1.13206
In Ch Ikey
OGSBOMXZSBQDPF-SUTYWZMXSA-N
Is Chiral
0
Ob Score
17.5719516717.57195217.572
Suppress
0
Tcm Name
毒芹根
Admet Bbb
1.038
Chi V 3 C
0
Chi V 3 P
2.05626
Es Sum D O
0
Es Sum T N
0
E Adj Equ
145.108
E Adj Mag
160
Hba Count
0
Hbd Count
1
Iac Total
45.2828
Jurs Rasa
0.90798
Jurs Rncg
0.34883
Jurs Rncs
19.5106
Jurs Rpcg
0.78474
Jurs Rpcs
29.9469
Jurs Rpsa
0.09201
Jurs Sasa
607.818
Jurs Tasa
551.887
Jurs Tpsa
55.9303
Num Atoms
18
Num Bonds
17
Num Rings
0
Shadow Xy
90.1196
Shadow Xz
76.6304
Shadow Yz
15.4955
Shadow Nu
7.7342
Tcm Name2
DU QIN GEN
V Adj Equ
156.964
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/1405.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.05482
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
8.529
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
11.167
Kappa 1 Am
16.3
Kappa 2 Am
15.3
Kappa 3 Am
15.3752
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
11.856
Es Sum Dss C
0
Es Sum S Ch3
2.192
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-464.834
Jurs Dpsa 3
48.0345
Jurs Fnsa 1
0.88237
Jurs Fnsa 2
-1.00238
Jurs Fnsa 3
-0.07561
Jurs Fpsa 1
0.11762
Jurs Fpsa 2
0.00659
Jurs Fpsa 3
0.00342
Jurs Pnsa 1
536.326
Jurs Pnsa 2
-609.261
Jurs Pnsa 3
-45.9525
Jurs Ppsa 1
71.4917
Jurs Ppsa 3
2.082
Jurs Wnsa 1
325.988
Jurs Wnsa 2
-370.32
Jurs Wnsa 3
-27.9307
Jurs Wpsa 1
43.4539
Jurs Wpsa 3
1.26547
Num Pi Bonds
0
Tcm Name En
European Waterhemlock Root
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
4
Es Sum Ss Ch2
5.254
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
4.923
Admet Ext Ppb
3.04812
Drug Likeness
0.41
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
6
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
22
Num Ring Bonds
0
Organic Count
18
Rad Of Gyration
4.86343
Shadow Xyfrac
0.57929
Shadow Xzfrac
0.85606
Shadow Yzfrac
0.77037
Strain Energy
4.65
Es Count Ss Ch2
6
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
242.167
Molecular Sasa
534.496
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
26.3121
Shadow Ylength
5.91241
Shadow Zlength
3.40204
Admet Bbb Level
0
Isomeric Smiles
CCCC/C=C/C=C/C=C/C#CC#CCCCO
Molecular Savol
464.451
Molecule Weight
242.39
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.553846
Admet Solubility
-3.639
Canonical Smiles
CCCCC=CC=CC=CC#CC#CCCCO
Herb Alias Names
109116-12-3(8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-olNS00094448
Minimized Energy
53.9
Molecular Weight
242.170
Molecular Volume
239.41
Molecular Weight
242.36
Num Macro Chains
0
Molecular Formula
C17H22O
Molecular Formula
C17H22O
Molecular Formula
C17H22O
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
10
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.996
Admet Ext Hepatotoxic
-6.06575
Admet Unknown Alog P98
0
Molecular Surface Area
303.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.097
Admet Ext Ppb Applicability#Md
10.3296
Fda Maximum Daily Dose (Fdamdd)
0.870
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9931
Admet Ext Ppb Applicability#Mdpvalue
0.804775
Molecular Fractional Polar Surface Area
0.066
Admet Ext Hepatotoxic Applicability#Md
10.7604
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.022422
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012909
Quantitative Estimate Of Drug Likeness（Qed）
0.410