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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13709
- Core Entity Id
- 18408
- Source Entity Count
- 1
- Preferred Name
- Capillon
- Name En
- Pubchem Id
- 5315675
- Smiles Canonical
- CC=CC=CC(=O)C1=CC=CC=C1
- Molecular Formula
- C12H12O
- Molecular Weight
- 172.2270
- Inchikey
- GHNBEBDYYSVNEK-XPQLPGEHSA-N
- Inchi
- InChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2-10H,1H3/b3-2+,10-5+
- Isomeric Smiles
- C/C=C/C=C/C(=O)C1=CC=CC=C1
- Cas Id
- Ob Score
- Mol Logp
- 3.0016
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3890
- Polar Surface Area
- 17.0700
- Molecular Volume
- 142.6800
- Alogp
- 3.1370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capillon
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capillon
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capillon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Capillon
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Capillon
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Capillary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,4E)-1-phenyl-2,4-hexadien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E)-1-phenyl-2,4-hexadien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-1-phenylhexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E)-1-phenylhexa-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-PHENYLHEXA-2,4-DIEN-1-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-PHENYLHEXA-2,4-DIEN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenyl-2,4-hexadiene-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenyl-2,4-hexadiene-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5736-28-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5736-28-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
74743-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
74743-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80803
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80803
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capillone
Role
alias
Source
HERB_v2
Preferred
No
Name
Capillone
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19209055
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19209055
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capillon (e)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茵陈蒿YIN CHEN HAOCapillary Wormwood(2E,4E)-1-phenyl-2,4-hexadien-1-one(2E,4E)-1-phenylhexa-2,4-dien-1-one1-PHENYLHEXA-2,4-DIEN-1-ONE1-Phenyl-2,4-hexadiene-1-one5736-28-774743-50-3CHEBI:80803CapilloneSCHEMBL19209055Capillon (e)CapiIIary Wormwood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019670
Npass
NPC291703
Tcmid
307323130
Sym Map
SMIT01322
Tcm Id
5905
Pub Chem
5315675
Tcmbank
TCMBANKIN027973TCMBANKIN029260
Etcm Ingredient
Capillon
Itcmdb Generated
ITX-INGREDIENT-64CED270EAE4ITX-INGREDIENT-952FD75B5B21ITX-INGREDIENT-CD0F1061018A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02698
Jx
2.6677
Jy
2.70651
Bic
0.71257
Cic
0.67345
Phi
3.70551
Sic
0.818
Log D
3.137
Sc 0
13
Sc 1
13
Sc 2
15
Type
Other ingredients
Alog P
3.137
Chi 0
9.51866
Chi 1
6.34253
Chi 2
4.87115
In Ch I
InChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2-10H,1H3/b3-2+,10-5+
Mol Wt
172.227
Pmi X
26.9326
Energy
13.06
Sc 3 C
2
Sc 3 P
17
Smiles
c1([H])c([H])c(C(=O)\C([H])=C([H])\C([H])=C([H])\C([H])([H])[H])c([H])c([H])c1[H]
Zagreb
56
Chi 3 C
0.40236
Chi 3 P
3.71758
Chi V 0
7.6044
Chi V 1
4.23083
Chi V 2
2.61517
Kappa 1
11.0769
Kappa 2
6.45333
Kappa 3
4.15224
Mol Log P
3.001600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
57.175
Chi 3 Ch
0
Dipole X
0.81416
Dipole Y
0.18053
Dipole Z
3e-05
Iac Mean
1.20229
In Ch Ikey
GHNBEBDYYSVNEK-XPQLPGEHSA-N
Is Chiral
0
Suppress
0
Tcm Name
茵陈蒿
Admet Bbb
0.542
Chi V 3 C
0.14225
Chi V 3 P
1.60946
Es Sum D O
11.398
Es Sum T N
0
E Adj Equ
114.009
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
30.0573
Jurs Rasa
0.89814
Jurs Rncg
0.34026
Jurs Rncs
12.8334
Jurs Rpcg
0.89459
Jurs Rpcs
6.91417
Jurs Rpsa
0.10185
Jurs Sasa
370.297
Jurs Tasa
332.582
Jurs Tpsa
37.7154
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
56.1276
Shadow Xz
37.6777
Shadow Yz
18.1236
Shadow Nu
3.91468
Tcm Name2
YIN CHEN HAO
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2007_3d_all/03130.mol2
Reference
2, 6
Chi V 3 Ch
0
Dipole Mag
0.83393
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.45795
Kappa 2 Am
5.09325
Kappa 3 Am
3.07526
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.226
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.725
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.028
Es Sum Dss C
0.04
Es Sum S Ch3
1.914
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-344.212
Jurs Dpsa 3
30.5772
Jurs Fnsa 1
0.96477
Jurs Fnsa 2
-0.82015
Jurs Fnsa 3
-0.0784
Jurs Fpsa 1
0.03522
Jurs Fpsa 2
0.00729
Jurs Fpsa 3
0.00418
Jurs Pnsa 1
357.255
Jurs Pnsa 2
-303.699
Jurs Pnsa 3
-29.0287
Jurs Ppsa 1
13.0424
Jurs Ppsa 3
1.5485
Jurs Wnsa 1
132.29
Jurs Wnsa 2
-112.459
Jurs Wnsa 3
-10.7493
Jurs Wpsa 1
4.82956
Jurs Wpsa 3
0.5734
Num Pi Bonds
0
Tcm Name En
Capillary Wormwood
Admet Psa 2 D
17.3
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
0
Admet Alog P98
3.137
Admet Ext Ppb
-0.133556
Drug Likeness
0.389
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
1
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
6
Organic Count
13
Rad Of Gyration
2.78631
Shadow Xyfrac
0.61279
Shadow Xzfrac
0.8325
Shadow Yzfrac
0.7746
Strain Energy
14.54
Es Count Ss Ch2
0
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
172.089
Molecular Sasa
378.719
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3106
Shadow Ylength
6.88121
Shadow Zlength
3.40016
Admet Bbb Level
1
Isomeric Smiles
C/C=C/C=C/C(=O)C1=CC=CC=C1
Molecular Savol
335.775
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.72527
Admet Solubility
-3.48
Canonical Smiles
CC=CC=CC(=O)C1=CC=CC=C1
Herb Alias Names
Capillone(2E,4E)-1-phenylhexa-2,4-dien-1-one1-Phenyl-2,4-hexadiene-1-one74743-50-31-PHENYLHEXA-2,4-DIEN-1-ONE(2E,4E)-1-phenyl-2,4-hexadien-1-one5736-28-7SCHEMBL19209055CHEBI:80803(2E,4E)-1-phenyl-hexa-2,4-dien-1-one
Minimized Energy
-1.48
Molecular Weight
172.090
Molecular Volume
142.68
Molecular Weight
172.223
Molecule Formula
C12H12O
Num Macro Chains
0
Molecular Formula
C12H12O
Molecular Formula
C12H12O
Molecular Formula
C12H12O
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.673
Admet Ext Hepatotoxic
-6.17529
Admet Unknown Alog P98
0
Molecular Surface Area
198.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.114
Admet Ext Ppb Applicability#Md
10.4162
Fda Maximum Daily Dose (Fdamdd)
0.921
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1671
Admet Ext Ppb Applicability#Mdpvalue
0.770958
Molecular Fractional Polar Surface Area
0.085
Admet Ext Hepatotoxic Applicability#Md
8.92755
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002048
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.493757
Quantitative Estimate Of Drug Likeness（Qed）
0.389