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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14420
- Core Entity Id
- 19194
- Source Entity Count
- 1
- Preferred Name
- Cicutoxin
- Name En
- Pubchem Id
- 25265910
- Smiles Canonical
- CCCC(C=CC=CC=CC#CC#CCCCO)O
- Molecular Formula
- C17H22O2
- Molecular Weight
- 258.3610
- Inchikey
- FQVNSJQTSOVRKZ-JNRDBWBESA-N
- Inchi
- InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1
- Isomeric Smiles
- CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5953
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4180
- Polar Surface Area
- 40.4600
- Molecular Volume
- 248.6700
- Alogp
- 3.8210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cicutoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cicutoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cicutoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cicutoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
505-75-9
Role
alias
Source
HERB_v2
Preferred
No
Name
505-75-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6F9YP2TYQ0
Role
alias
Source
HERB_v2
Preferred
No
Name
6F9YP2TYQ0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3695
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3695
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL140367
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL140367
Role
alias
Source
HERB_v2
Preferred
No
Name
CICUTOXIN [HSDB]
Role
alias
Source
HERB_v2
Preferred
No
Name
CICUTOXIN [HSDB]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CICUTOXIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CICUTOXIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3472
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3472
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6F9YP2TYQ0
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6F9YP2TYQ0
Role
alias
Source
itcmdb_public
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,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol505-75-96F9YP2TYQ0CHEBI:3695CHEMBL140367CICUTOXIN [HSDB]CICUTOXIN [MI]HSDB 3472UNII-6F9YP2TYQ0毒芹根DU QIN GENEuropean Waterhemlock Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020535
Npass
NPC291437
Tcmid
3637
Tcm Id
19788197891979022095220965709
Pub Chem
25265910
Tcmbank
TCMBANKIN028366TCMBANKIN052361
Etcm Ingredient
Cicutoxin
Itcmdb Generated
ITX-INGREDIENT-E76137B26B30ITX-INGREDIENT-3AB653DEE628
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.3211
Jx
3.79265
Jy
3.84556
Bic
0.71516
Cic
0.92682
Phi
13.01
Sic
0.78181
Log D
3.821
Sc 0
19
Sc 1
18
Sc 2
18
Alog P
3.821
Chi 0
14.1839
Chi 1
9.30806
Chi 2
6.5716
In Ch I
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1
Mol Wt
258.3609999999999
Pmi X
29.6424
Energy
61.16
Sc 3 C
1
Sc 3 P
17
Smiles
CCCC(C=CC=CC=CC#CC#CCCCO)O
Zagreb
72
Chi 3 C
0.28867
Chi 3 P
4.33195
Chi V 0
11.4714
Chi V 1
6.582
Chi V 2
3.88321
Kappa 1
19
Kappa 2
16.0556
Kappa 3
15.9446
Mol Log P
2.595300000000002
Sc 3 Ch
0
Alog P Mr
85.535
Chi 3 Ch
0
Dipole X
0.44971
Dipole Y
-0.61589
Dipole Z
0.28083
Iac Mean
1.2211
In Ch Ikey
FQVNSJQTSOVRKZ-JNRDBWBESA-N
Is Chiral
0
Tcm Name
毒芹根
Admet Bbb
0.368
Chi V 3 C
0.1054
Chi V 3 P
2.11354
Es Sum D O
0
Es Sum T N
0
E Adj Equ
163.056
E Adj Mag
186.117
Hba Count
0
Hbd Count
2
Iac Total
50.0653
Jurs Rasa
0.84508
Jurs Rncg
0.27707
Jurs Rncs
15.4968
Jurs Rpcg
0.56348
Jurs Rpcs
6.66869
Jurs Rpsa
0.15491
Jurs Sasa
622.476
Jurs Tasa
526.044
Jurs Tpsa
96.4315
Num Atoms
19
Num Bonds
18
Num Rings
0
Shadow Xy
92.8971
Shadow Xz
80.2071
Shadow Yz
17.8898
Shadow Nu
6.61289
Tcm Name2
DU QIN GEN
V Adj Equ
168.99
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/1406.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
0.81266
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
17.948
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
11.043
Kappa 1 Am
17.26
Kappa 2 Am
14.3215
Kappa 3 Am
14.1988
Num Hdonors
2
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
0
Es Sum Dds N
0
Es Sum Ds Ch
10.831
Es Sum Dss C
0
Es Sum S Ch3
2.042
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-455.823
Jurs Dpsa 3
61.4121
Jurs Fnsa 1
0.86613
Jurs Fnsa 2
-1.23877
Jurs Fnsa 3
-0.09394
Jurs Fpsa 1
0.13386
Jurs Fpsa 2
0.01719
Jurs Fpsa 3
0.00472
Jurs Pnsa 1
539.149
Jurs Pnsa 2
-771.103
Jurs Pnsa 3
-58.4733
Jurs Ppsa 1
83.3265
Jurs Ppsa 3
2.93884
Jurs Wnsa 1
335.607
Jurs Wnsa 2
-479.993
Jurs Wnsa 3
-36.3982
Jurs Wpsa 1
51.8687
Jurs Wpsa 3
1.82935
Num Pi Bonds
0
Tcm Name En
European Waterhemlock Root
Admet Psa 2 D
41.631
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
3.32
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.355
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
3.821
Admet Ext Ppb
4.9197
Drug Likeness
0.418
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
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
0
Organic Count
19
Rad Of Gyration
4.96942
Shadow Xyfrac
0.5826
Shadow Xzfrac
0.76704
Shadow Yzfrac
0.74193
Strain Energy
5.11
Es Count Ss Ch2
5
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
258.162
Molecular Sasa
539.723
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
26.2961
Shadow Ylength
6.06373
Shadow Zlength
3.97649
Admet Bbb Level
1
Isomeric Smiles
CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O
Molecular Savol
469.72
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.81061
Admet Solubility
-2.255
Canonical Smiles
CCCC(C=CC=CC=CC#CC#CCCCO)O
Herb Alias Names
505-75-9UNII-6F9YP2TYQ06F9YP2TYQ0CHEMBL140367HSDB 3472CICUTOXIN [MI]CICUTOXIN [HSDB](8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diolCHEBI:3695
Minimized Energy
56.05
Molecular Weight
258.160
Molecular Volume
248.67
Molecular Weight
258.35 g/mol
Num Macro Chains
0
Molecular Formula
C17H22O2
Molecular Formula
C17H22O2
Molecular Formula
C17H22O2
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
10
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.184
Admet Ext Hepatotoxic
-4.14536
Admet Unknown Alog P98
0
Molecular Surface Area
314.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.162
Admet Ext Ppb Applicability#Md
11.8444
Fda Maximum Daily Dose (Fdamdd)
0.956
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.472
Admet Ext Ppb Applicability#Mdpvalue
0.131944
Molecular Fractional Polar Surface Area
0.128
Admet Ext Hepatotoxic Applicability#Md
9.98445
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008873
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.093089
Quantitative Estimate Of Drug Likeness（Qed）
0.418